GENERAL INFO

Title: 000297369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2
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: -723.426271499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0065 0.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1834 -108.6003 -93.5141 -30.8943 0.0006 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -723.426228540 Eh
Zero-point correction 0.213466 Eh
Thermal correction to Energy 0.229893 Eh
Thermal correction to Enthalpy 0.230837 Eh
Thermal correction to Gibbs Free Energy 0.168442 Eh
Sum of electronic and zero-point Energies -723.212762 Eh
Sum of electronic and thermal Energies -723.196336 Eh
Sum of electronic and thermal Enthalpies -723.195392 Eh
Sum of electronic and thermal Free Energies -723.257787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0065 0.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4198 -72.3672 -93.5060 -7.4322 -0.0002 0.0000

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