GENERAL INFO

Title: 000119310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 1
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: -382.992648862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9725 1.5233 -0.0284 2.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5372 -45.3855 -56.5632 -5.1277 0.0008 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -382.992655871 Eh
Zero-point correction 0.109638 Eh
Thermal correction to Energy 0.117579 Eh
Thermal correction to Enthalpy 0.118523 Eh
Thermal correction to Gibbs Free Energy 0.077024 Eh
Sum of electronic and zero-point Energies -382.883018 Eh
Sum of electronic and thermal Energies -382.875077 Eh
Sum of electronic and thermal Enthalpies -382.874133 Eh
Sum of electronic and thermal Free Energies -382.915632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0173 1.4640 0.0014 2.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9401 -45.0568 -56.5630 4.8926 0.0052 -0.0077

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