GENERAL INFO

Title: 000273582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O
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: -648.379065160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 5.7363 -0.0016 5.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1295 -82.2228 -91.5350 -13.4873 0.0060 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -648.379080869 Eh
Zero-point correction 0.212960 Eh
Thermal correction to Energy 0.225757 Eh
Thermal correction to Enthalpy 0.226701 Eh
Thermal correction to Gibbs Free Energy 0.172437 Eh
Sum of electronic and zero-point Energies -648.166120 Eh
Sum of electronic and thermal Energies -648.153324 Eh
Sum of electronic and thermal Enthalpies -648.152380 Eh
Sum of electronic and thermal Free Energies -648.206644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8925 5.7210 0.0039 5.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4510 -82.1844 -91.5349 13.1690 0.0177 -0.0073

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