GENERAL INFO

Title: 000248165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150732
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: -648.336542997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1148 -2.9127 0.9429 3.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5715 -91.0853 -85.6388 -2.3919 1.8389 1.2513

JOB |

Energies

Energy Value Units
SCF Done: -648.336534722 Eh
Zero-point correction 0.213815 Eh
Thermal correction to Energy 0.226762 Eh
Thermal correction to Enthalpy 0.227706 Eh
Thermal correction to Gibbs Free Energy 0.172819 Eh
Sum of electronic and zero-point Energies -648.122720 Eh
Sum of electronic and thermal Energies -648.109773 Eh
Sum of electronic and thermal Enthalpies -648.108829 Eh
Sum of electronic and thermal Free Energies -648.163716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1697 -2.8756 -0.9324 3.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6971 -91.2006 -85.6816 1.8911 1.6429 -1.3285

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