GENERAL INFO

Title: 000007112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -612.928492607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0272 0.0000 3.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7376 -69.3869 -86.5106 0.0001 5.1909 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -612.928492335 Eh
Zero-point correction 0.185104 Eh
Thermal correction to Energy 0.196693 Eh
Thermal correction to Enthalpy 0.197637 Eh
Thermal correction to Gibbs Free Energy 0.147396 Eh
Sum of electronic and zero-point Energies -612.743388 Eh
Sum of electronic and thermal Energies -612.731799 Eh
Sum of electronic and thermal Enthalpies -612.730855 Eh
Sum of electronic and thermal Free Energies -612.781096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0272 0.0000 3.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7105 -69.4920 -86.5377 0.0000 5.1574 0.0000

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