GENERAL INFO

Title: 000097489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 2
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: -667.021131094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0217 -0.2729 -1.0375 2.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4814 -83.2396 -85.3175 -0.6781 1.1486 8.0394

JOB |

Energies

Energy Value Units
SCF Done: -667.021138073 Eh
Zero-point correction 0.179351 Eh
Thermal correction to Energy 0.191365 Eh
Thermal correction to Enthalpy 0.192309 Eh
Thermal correction to Gibbs Free Energy 0.140083 Eh
Sum of electronic and zero-point Energies -666.841787 Eh
Sum of electronic and thermal Energies -666.829773 Eh
Sum of electronic and thermal Enthalpies -666.828829 Eh
Sum of electronic and thermal Free Energies -666.881055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0761 0.4141 -0.8698 2.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7348 -78.2953 -90.2353 0.8944 -0.8635 -5.4832

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