GENERAL INFO

Title: 000233949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138362
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: -648.374538091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2632 -0.3245 -5.8689 5.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1974 -90.9197 -92.6655 1.1262 -6.8490 4.0661

JOB |

Energies

Energy Value Units
SCF Done: -648.374516190 Eh
Zero-point correction 0.214667 Eh
Thermal correction to Energy 0.226875 Eh
Thermal correction to Enthalpy 0.227819 Eh
Thermal correction to Gibbs Free Energy 0.175496 Eh
Sum of electronic and zero-point Energies -648.159849 Eh
Sum of electronic and thermal Energies -648.147641 Eh
Sum of electronic and thermal Enthalpies -648.146697 Eh
Sum of electronic and thermal Free Energies -648.199020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3304 -5.7994 0.9356 5.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3885 -88.4293 -92.2580 5.5402 -3.1955 2.9479

Report data Creative Commons License
This HTML file Creative Commons License