GENERAL INFO

Title: /vacuum/complexes fenilomeyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 17 O 6 Y 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.291457210 Eh
Zero-point correction 0.245279 Eh
Thermal correction to Energy 0.268789 Eh
Thermal correction to Enthalpy 0.269733 Eh
Thermal correction to Gibbs Free Energy 0.191257 Eh
Sum of electronic and zero-point Energies -766.046179 Eh
Sum of electronic and thermal Energies -766.022668 Eh
Sum of electronic and thermal Enthalpies -766.021724 Eh
Sum of electronic and thermal Free Energies -766.100200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3978 -1.6168 0.4886 14.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
0.2044 -54.4919 -58.7059 -7.1271 2.9343 -0.0560

Report data Creative Commons License
This HTML file Creative Commons License