GENERAL INFO

Title: 000060016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -726.294337001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3651 -2.9476 3.4599 4.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5654 -86.0624 -84.2295 -5.7034 -4.4629 3.0583

JOB |

Energies

Energy Value Units
SCF Done: -726.294309848 Eh
Zero-point correction 0.207531 Eh
Thermal correction to Energy 0.222336 Eh
Thermal correction to Enthalpy 0.223280 Eh
Thermal correction to Gibbs Free Energy 0.164073 Eh
Sum of electronic and zero-point Energies -726.086779 Eh
Sum of electronic and thermal Energies -726.071974 Eh
Sum of electronic and thermal Enthalpies -726.071030 Eh
Sum of electronic and thermal Free Energies -726.130237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1988 1.1899 -4.4351 4.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1546 -84.9408 -87.8260 5.4607 1.6223 3.0017

Report data Creative Commons License
This HTML file Creative Commons License