GENERAL INFO

Title: 000295898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186673
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: -648.341480535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1905 1.3321 3.9777 9.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3934 -81.2929 -85.5688 1.3466 12.8994 1.3047

JOB |

Energies

Energy Value Units
SCF Done: -648.341487790 Eh
Zero-point correction 0.213869 Eh
Thermal correction to Energy 0.226787 Eh
Thermal correction to Enthalpy 0.227731 Eh
Thermal correction to Gibbs Free Energy 0.172801 Eh
Sum of electronic and zero-point Energies -648.127619 Eh
Sum of electronic and thermal Energies -648.114701 Eh
Sum of electronic and thermal Enthalpies -648.113757 Eh
Sum of electronic and thermal Free Energies -648.168686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1841 1.2837 4.0066 9.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6831 -80.9835 -86.4558 0.9860 13.3405 1.3956

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