GENERAL INFO

Title: 000144823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -458.240566311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.1925 -0.0003 1.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1034 -45.9911 -56.0350 0.0063 0.0009 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -458.240566311 Eh
Zero-point correction 0.116135 Eh
Thermal correction to Energy 0.124264 Eh
Thermal correction to Enthalpy 0.125208 Eh
Thermal correction to Gibbs Free Energy 0.083093 Eh
Sum of electronic and zero-point Energies -458.124432 Eh
Sum of electronic and thermal Energies -458.116302 Eh
Sum of electronic and thermal Enthalpies -458.115358 Eh
Sum of electronic and thermal Free Energies -458.157473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1925 -0.0003 1.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1034 -46.0849 -56.0350 0.0002 0.0009 -0.0026

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