GENERAL INFO

Title: 000011421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 2
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: -380.956191400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0620 -0.0005 0.0004 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6722 -43.9761 -46.0533 0.0003 -0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -380.956191402 Eh
Zero-point correction 0.082506 Eh
Thermal correction to Energy 0.088923 Eh
Thermal correction to Enthalpy 0.089867 Eh
Thermal correction to Gibbs Free Energy 0.051631 Eh
Sum of electronic and zero-point Energies -380.873685 Eh
Sum of electronic and thermal Energies -380.867268 Eh
Sum of electronic and thermal Enthalpies -380.866324 Eh
Sum of electronic and thermal Free Energies -380.904560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0620 0.0000 0.0004 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5614 -43.9761 -46.0533 -0.0001 0.0004 0.0009

Report data Creative Commons License
This HTML file Creative Commons License