GENERAL INFO

Title: 000153903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97994
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: -382.168058324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2293 -1.7422 -0.0008 5.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9228 -39.4646 -47.7319 -3.9572 -0.0044 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -382.168057755 Eh
Zero-point correction 0.104305 Eh
Thermal correction to Energy 0.110991 Eh
Thermal correction to Enthalpy 0.111936 Eh
Thermal correction to Gibbs Free Energy 0.073213 Eh
Sum of electronic and zero-point Energies -382.063753 Eh
Sum of electronic and thermal Energies -382.057066 Eh
Sum of electronic and thermal Enthalpies -382.056122 Eh
Sum of electronic and thermal Free Energies -382.094845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2379 1.7160 -0.0008 5.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8714 -39.5949 -47.7319 -4.1285 0.0048 0.0004

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