GENERAL INFO

Title: 000069464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -532.484769423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0115 -47.5820 -61.2491 14.1144 -0.0022 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -532.484768291 Eh
Zero-point correction 0.112688 Eh
Thermal correction to Energy 0.122230 Eh
Thermal correction to Enthalpy 0.123174 Eh
Thermal correction to Gibbs Free Energy 0.078955 Eh
Sum of electronic and zero-point Energies -532.372080 Eh
Sum of electronic and thermal Energies -532.362538 Eh
Sum of electronic and thermal Enthalpies -532.361594 Eh
Sum of electronic and thermal Free Energies -532.405814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9003 -48.6931 -61.2491 -14.3223 -0.0023 0.0034

Report data Creative Commons License
This HTML file Creative Commons License