GENERAL INFO

Title: 000248166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150727
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: -648.301709788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0195 -2.7657 0.2078 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2007 -91.9573 -82.4341 -9.7586 0.7415 0.7198

JOB |

Energies

Energy Value Units
SCF Done: -648.301707176 Eh
Zero-point correction 0.211895 Eh
Thermal correction to Energy 0.225269 Eh
Thermal correction to Enthalpy 0.226213 Eh
Thermal correction to Gibbs Free Energy 0.168653 Eh
Sum of electronic and zero-point Energies -648.089813 Eh
Sum of electronic and thermal Energies -648.076439 Eh
Sum of electronic and thermal Enthalpies -648.075494 Eh
Sum of electronic and thermal Free Energies -648.133054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 2.7727 0.0726 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2779 -91.9080 -82.3867 -9.6662 -0.2644 -0.2523

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