GENERAL INFO

Title: 000278444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO
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: -591.865440805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9704 1.9287 -0.2037 4.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0573 -72.3821 -85.0161 4.7747 -0.6595 -0.6835

JOB |

Energies

Energy Value Units
SCF Done: -591.865421009 Eh
Zero-point correction 0.173429 Eh
Thermal correction to Energy 0.184759 Eh
Thermal correction to Enthalpy 0.185703 Eh
Thermal correction to Gibbs Free Energy 0.136150 Eh
Sum of electronic and zero-point Energies -591.691992 Eh
Sum of electronic and thermal Energies -591.680662 Eh
Sum of electronic and thermal Enthalpies -591.679718 Eh
Sum of electronic and thermal Free Energies -591.729271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8850 2.1053 0.0038 4.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5551 -72.6142 -85.0423 -5.9269 0.0109 -0.0075

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