GENERAL INFO

Title: 000012173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6588
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: -458.295674125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5345 -47.9445 -58.9772 -10.7334 -0.0023 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -458.295675109 Eh
Zero-point correction 0.116249 Eh
Thermal correction to Energy 0.124693 Eh
Thermal correction to Enthalpy 0.125637 Eh
Thermal correction to Gibbs Free Energy 0.082525 Eh
Sum of electronic and zero-point Energies -458.179426 Eh
Sum of electronic and thermal Energies -458.170982 Eh
Sum of electronic and thermal Enthalpies -458.170038 Eh
Sum of electronic and thermal Free Energies -458.213150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3992 -48.0800 -58.9772 -10.9484 -0.0023 -0.0013

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