GENERAL INFO

Title: 000122930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -689.292420001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8102 1.9086 0.0009 8.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3206 -93.0661 -87.4300 -1.5772 -0.0020 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -689.292419701 Eh
Zero-point correction 0.210262 Eh
Thermal correction to Energy 0.223907 Eh
Thermal correction to Enthalpy 0.224851 Eh
Thermal correction to Gibbs Free Energy 0.170405 Eh
Sum of electronic and zero-point Energies -689.082157 Eh
Sum of electronic and thermal Energies -689.068513 Eh
Sum of electronic and thermal Enthalpies -689.067568 Eh
Sum of electronic and thermal Free Energies -689.122014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8073 -1.9204 0.0009 8.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3599 -92.9975 -87.4300 -1.6933 0.0017 0.0012

Report data Creative Commons License
This HTML file Creative Commons License