GENERAL INFO

Title: 000066555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39334
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: -591.886387375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2223 -0.8393 0.0000 0.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2614 -74.4799 -84.9448 -2.6372 -0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -591.886397625 Eh
Zero-point correction 0.176362 Eh
Thermal correction to Energy 0.186813 Eh
Thermal correction to Enthalpy 0.187757 Eh
Thermal correction to Gibbs Free Energy 0.140282 Eh
Sum of electronic and zero-point Energies -591.710036 Eh
Sum of electronic and thermal Energies -591.699584 Eh
Sum of electronic and thermal Enthalpies -591.698640 Eh
Sum of electronic and thermal Free Energies -591.746116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2050 0.8436 0.0000 0.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1916 -74.5711 -84.9448 -2.4943 0.0013 -0.0004

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