GENERAL INFO

Title: 000006885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3282
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: -458.324665528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2558 2.7024 -0.0014 5.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3584 -50.2114 -58.6433 -5.5264 0.0043 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -458.324683384 Eh
Zero-point correction 0.118956 Eh
Thermal correction to Energy 0.126245 Eh
Thermal correction to Enthalpy 0.127189 Eh
Thermal correction to Gibbs Free Energy 0.086987 Eh
Sum of electronic and zero-point Energies -458.205727 Eh
Sum of electronic and thermal Energies -458.198439 Eh
Sum of electronic and thermal Enthalpies -458.197495 Eh
Sum of electronic and thermal Free Energies -458.237697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1947 2.8181 0.0014 5.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6804 -50.5892 -58.6436 5.8353 0.0047 -0.0008

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