GENERAL INFO

Title: 000278495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6O2
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: -458.212698806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7902 -2.2302 -0.0003 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9635 -49.0152 -62.1006 -1.7200 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -458.212697105 Eh
Zero-point correction 0.115461 Eh
Thermal correction to Energy 0.123458 Eh
Thermal correction to Enthalpy 0.124402 Eh
Thermal correction to Gibbs Free Energy 0.082849 Eh
Sum of electronic and zero-point Energies -458.097236 Eh
Sum of electronic and thermal Energies -458.089239 Eh
Sum of electronic and thermal Enthalpies -458.088295 Eh
Sum of electronic and thermal Free Energies -458.129849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8302 2.2156 0.0003 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0304 -49.1652 -62.1006 1.5298 0.0001 0.0003

Report data Creative Commons License
This HTML file Creative Commons License