GENERAL INFO

Title: 000136071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69928
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: -458.263573213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0584 -0.0001 -0.0020 0.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0227 -56.0401 -61.9140 0.0000 -0.0053 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -458.263573199 Eh
Zero-point correction 0.117710 Eh
Thermal correction to Energy 0.125149 Eh
Thermal correction to Enthalpy 0.126093 Eh
Thermal correction to Gibbs Free Energy 0.085483 Eh
Sum of electronic and zero-point Energies -458.145863 Eh
Sum of electronic and thermal Energies -458.138424 Eh
Sum of electronic and thermal Enthalpies -458.137480 Eh
Sum of electronic and thermal Free Energies -458.178090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0584 -0.0001 0.0020 0.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0261 -56.0401 -61.9140 0.0001 -0.0052 0.0004

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