GENERAL INFO

Title: 000217634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O2
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: -382.082764526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0962 0.0000 1.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5496 -39.4244 -47.5939 -0.0004 -9.8131 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -382.082753455 Eh
Zero-point correction 0.105433 Eh
Thermal correction to Energy 0.111641 Eh
Thermal correction to Enthalpy 0.112585 Eh
Thermal correction to Gibbs Free Energy 0.075374 Eh
Sum of electronic and zero-point Energies -381.977320 Eh
Sum of electronic and thermal Energies -381.971113 Eh
Sum of electronic and thermal Enthalpies -381.970169 Eh
Sum of electronic and thermal Free Energies -382.007379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0961 0.0000 1.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9217 -39.4400 -48.2219 0.0000 9.8872 0.0000

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