GENERAL INFO

Title: 000186237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110569
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: -591.903120644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5159 1.2979 -0.0016 6.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5664 -69.8669 -85.1134 -13.5309 -0.0039 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -591.903114260 Eh
Zero-point correction 0.177257 Eh
Thermal correction to Energy 0.187774 Eh
Thermal correction to Enthalpy 0.188718 Eh
Thermal correction to Gibbs Free Energy 0.141602 Eh
Sum of electronic and zero-point Energies -591.725857 Eh
Sum of electronic and thermal Energies -591.715340 Eh
Sum of electronic and thermal Enthalpies -591.714396 Eh
Sum of electronic and thermal Free Energies -591.761512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4414 1.6276 0.0016 6.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4898 -71.2101 -85.1132 13.6969 -0.0042 -0.0003

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