GENERAL INFO

Title: 000007038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3143
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: -591.860940423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0255 1.7891 -0.8710 2.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1917 -80.3639 -83.9259 0.4511 2.7508 -2.6246

JOB |

Energies

Energy Value Units
SCF Done: -591.860938536 Eh
Zero-point correction 0.175728 Eh
Thermal correction to Energy 0.186616 Eh
Thermal correction to Enthalpy 0.187560 Eh
Thermal correction to Gibbs Free Energy 0.136495 Eh
Sum of electronic and zero-point Energies -591.685210 Eh
Sum of electronic and thermal Energies -591.674323 Eh
Sum of electronic and thermal Enthalpies -591.673378 Eh
Sum of electronic and thermal Free Energies -591.724444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9199 -2.0906 0.0867 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8833 -79.1263 -85.5199 0.3106 -0.2834 -0.1425

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