GENERAL INFO

Title: 000177463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -534.646374001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1609 -0.5670 0.0037 4.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3177 -61.4244 -66.4570 4.5157 -0.0266 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -534.646373210 Eh
Zero-point correction 0.142177 Eh
Thermal correction to Energy 0.152718 Eh
Thermal correction to Enthalpy 0.153662 Eh
Thermal correction to Gibbs Free Energy 0.105118 Eh
Sum of electronic and zero-point Energies -534.504197 Eh
Sum of electronic and thermal Energies -534.493655 Eh
Sum of electronic and thermal Enthalpies -534.492711 Eh
Sum of electronic and thermal Free Energies -534.541255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1630 -0.5509 -0.0009 4.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0087 -61.4577 -66.4570 4.7827 -0.0012 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License