GENERAL INFO

Title: 000007092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -535.632278750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5100 -2.8413 0.1039 6.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8535 -61.6432 -72.0026 9.1608 -0.3965 -0.4127

JOB |

Energies

Energy Value Units
SCF Done: -535.632291491 Eh
Zero-point correction 0.151191 Eh
Thermal correction to Energy 0.161009 Eh
Thermal correction to Enthalpy 0.161953 Eh
Thermal correction to Gibbs Free Energy 0.115510 Eh
Sum of electronic and zero-point Energies -535.481101 Eh
Sum of electronic and thermal Energies -535.471282 Eh
Sum of electronic and thermal Enthalpies -535.470338 Eh
Sum of electronic and thermal Free Energies -535.516781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5624 2.7394 -0.0005 6.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6088 -61.3209 -72.0194 -9.0134 0.0029 -0.0015

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