GENERAL INFO

Title: 000034777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26912
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: -458.296113229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1909 0.0009 0.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8579 -45.3997 -58.9560 0.0009 -0.0134 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -458.296113230 Eh
Zero-point correction 0.116237 Eh
Thermal correction to Energy 0.124681 Eh
Thermal correction to Enthalpy 0.125626 Eh
Thermal correction to Gibbs Free Energy 0.082524 Eh
Sum of electronic and zero-point Energies -458.179876 Eh
Sum of electronic and thermal Energies -458.171432 Eh
Sum of electronic and thermal Enthalpies -458.170488 Eh
Sum of electronic and thermal Free Energies -458.213589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1909 0.0009 0.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8579 -45.4080 -58.9560 0.0001 0.0134 -0.0005

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