GENERAL INFO

Title: 000278897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174707
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: -723.463253046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5203 0.4707 0.0766 2.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7618 -111.3888 -92.8502 11.9493 0.2465 6.1340

JOB |

Energies

Energy Value Units
SCF Done: -723.463249973 Eh
Zero-point correction 0.214976 Eh
Thermal correction to Energy 0.229919 Eh
Thermal correction to Enthalpy 0.230863 Eh
Thermal correction to Gibbs Free Energy 0.171887 Eh
Sum of electronic and zero-point Energies -723.248274 Eh
Sum of electronic and thermal Energies -723.233331 Eh
Sum of electronic and thermal Enthalpies -723.232387 Eh
Sum of electronic and thermal Free Energies -723.291363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5153 0.4915 -0.1051 2.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5906 -111.2928 -92.7231 -12.1454 0.5070 -6.0853

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