GENERAL INFO

Title: 000026731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18938
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: -591.853755142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6216 2.3778 0.0005 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8326 -86.4548 -75.4332 -3.5053 -0.0024 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -591.853754587 Eh
Zero-point correction 0.175263 Eh
Thermal correction to Energy 0.185496 Eh
Thermal correction to Enthalpy 0.186440 Eh
Thermal correction to Gibbs Free Energy 0.138310 Eh
Sum of electronic and zero-point Energies -591.678492 Eh
Sum of electronic and thermal Energies -591.668259 Eh
Sum of electronic and thermal Enthalpies -591.667315 Eh
Sum of electronic and thermal Free Energies -591.715444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6045 -2.4035 -0.0001 4.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9642 -86.3889 -75.4331 -3.5295 0.0017 -0.0002

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