GENERAL INFO

Title: 000085232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 1
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: -591.848697680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5100 5.9833 0.0002 6.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1904 -83.4817 -85.0255 -14.4467 -0.0008 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -591.848753254 Eh
Zero-point correction 0.174893 Eh
Thermal correction to Energy 0.186408 Eh
Thermal correction to Enthalpy 0.187352 Eh
Thermal correction to Gibbs Free Energy 0.137446 Eh
Sum of electronic and zero-point Energies -591.673860 Eh
Sum of electronic and thermal Energies -591.662345 Eh
Sum of electronic and thermal Enthalpies -591.661401 Eh
Sum of electronic and thermal Free Energies -591.711308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1878 -6.0021 0.0002 6.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6653 -85.8200 -85.0263 -12.7772 0.0006 0.0013

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