GENERAL INFO

Title: 000067278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41387
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: -591.873061760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.3339 0.0018 2.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9514 -68.6542 -88.0371 0.0003 -0.0001 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -591.873061756 Eh
Zero-point correction 0.176904 Eh
Thermal correction to Energy 0.187064 Eh
Thermal correction to Enthalpy 0.188008 Eh
Thermal correction to Gibbs Free Energy 0.141084 Eh
Sum of electronic and zero-point Energies -591.696158 Eh
Sum of electronic and thermal Energies -591.685998 Eh
Sum of electronic and thermal Enthalpies -591.685053 Eh
Sum of electronic and thermal Free Energies -591.731978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.3339 -0.0018 2.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9514 -68.6798 -88.0371 -0.0003 -0.0001 -0.0085

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