GENERAL INFO

Title: 000024971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16547
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: -591.774958004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4899 -0.2206 0.0009 3.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0881 -79.4257 -75.8037 -1.3340 0.0055 0.0195

JOB |

Energies

Energy Value Units
SCF Done: -591.774958735 Eh
Zero-point correction 0.172725 Eh
Thermal correction to Energy 0.182676 Eh
Thermal correction to Enthalpy 0.183620 Eh
Thermal correction to Gibbs Free Energy 0.136332 Eh
Sum of electronic and zero-point Energies -591.602233 Eh
Sum of electronic and thermal Energies -591.592283 Eh
Sum of electronic and thermal Enthalpies -591.591339 Eh
Sum of electronic and thermal Free Energies -591.638627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4903 -0.2140 0.0020 3.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8095 -79.4169 -75.8041 -1.2749 0.0119 0.0407

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