GENERAL INFO

Title: 000219375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128932
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: -591.865706482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9739 -1.3762 -0.0623 6.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7849 -68.3001 -85.0496 12.0537 0.4868 0.2853

JOB |

Energies

Energy Value Units
SCF Done: -591.865709025 Eh
Zero-point correction 0.173753 Eh
Thermal correction to Energy 0.185689 Eh
Thermal correction to Enthalpy 0.186634 Eh
Thermal correction to Gibbs Free Energy 0.136071 Eh
Sum of electronic and zero-point Energies -591.691956 Eh
Sum of electronic and thermal Energies -591.680020 Eh
Sum of electronic and thermal Enthalpies -591.679075 Eh
Sum of electronic and thermal Free Energies -591.729638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8991 1.6693 0.0005 6.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4829 -69.5869 -85.0511 -13.2345 -0.0011 -0.0001

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