GENERAL INFO

Title: 000076150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 4
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: -765.605701150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8151 -0.4926 1.5559 2.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2600 -96.2070 -96.7686 10.8789 2.0158 -8.5471

JOB |

Energies

Energy Value Units
SCF Done: -765.605709988 Eh
Zero-point correction 0.236414 Eh
Thermal correction to Energy 0.252761 Eh
Thermal correction to Enthalpy 0.253705 Eh
Thermal correction to Gibbs Free Energy 0.189787 Eh
Sum of electronic and zero-point Energies -765.369296 Eh
Sum of electronic and thermal Energies -765.352949 Eh
Sum of electronic and thermal Enthalpies -765.352005 Eh
Sum of electronic and thermal Free Energies -765.415923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9725 -0.8745 1.1411 2.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3748 -105.2838 -88.8147 8.5666 4.5246 -2.2600

Report data Creative Commons License
This HTML file Creative Commons License