GENERAL INFO

Title: 000171199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -382.097788045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0435 -0.0001 1.8077 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0063 -36.8299 -49.2507 0.0005 -6.0132 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -382.097772180 Eh
Zero-point correction 0.105630 Eh
Thermal correction to Energy 0.112150 Eh
Thermal correction to Enthalpy 0.113095 Eh
Thermal correction to Gibbs Free Energy 0.075037 Eh
Sum of electronic and zero-point Energies -381.992142 Eh
Sum of electronic and thermal Energies -381.985622 Eh
Sum of electronic and thermal Enthalpies -381.984678 Eh
Sum of electronic and thermal Free Energies -382.022735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 0.0000 -1.8853 2.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0863 -36.8300 -50.0264 -0.0001 -5.9961 -0.0001

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