Table 1: Calculated hydrogen-bond distances ( , Å), hydrogen-bond angles ( , degree), and dipole moment ( , debye) for single EG and EG + water complex ( = 1, 2) using 6-31++G(d,p) basis set and various methods.

SystemParametersMethods
MP2WB97XDB3LYP
DFTD
MO62XMO6B3LYPHF

EG 2.462.352.362.352.352.332.34

EG + 1 water complex (GD) ,
O11H10
1.931.911.891.941.951.922.04
,
O11H10–O4
174.48
175.33
176.70
160.81
159.87
176.19
178.05
4.474.264.204.424.503.974.09

EG + 1 water complex (WD) ,
O1H11
1.931.891.891.961.921.902.03
,
O1H11–O12
153.39
158.14
154.63
144.61
151.63
162.56
163.87
2.462.352.362.352.352.332.34

EG + 2 water complex ,
O11H10
1.931.901.891.911.941.932.05
,
O14H5
1.941.911.891.931.941.942.05
,
O11H10–O4
178.40177.47174.49177.35164.04173.9177.04
,
O14H5–O1
176.84178.56178.65165.84163.49173.47176.47
2.572.482.492.812.602.031.94

EG dimer ,
O1H15
1.881.88 1.851.901.911.902.03
,
O1H15–O11
168.91168.50168.40157.80159.41174.87179.88
4.824.274.045.075.023.684.08