GENERAL INFO

Title: 000118017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 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: -722.219952661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2819 4.8411 -0.5778 5.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5938 -99.7299 -91.8041 3.9278 -2.1803 3.8961

JOB |

Energies

Energy Value Units
SCF Done: -722.219941282 Eh
Zero-point correction 0.193343 Eh
Thermal correction to Energy 0.207510 Eh
Thermal correction to Enthalpy 0.208454 Eh
Thermal correction to Gibbs Free Energy 0.149848 Eh
Sum of electronic and zero-point Energies -722.026599 Eh
Sum of electronic and thermal Energies -722.012431 Eh
Sum of electronic and thermal Enthalpies -722.011487 Eh
Sum of electronic and thermal Free Energies -722.070093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0467 -4.8829 0.9707 5.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2028 -98.7740 -92.5649 -4.9284 2.6432 4.6426

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