GENERAL INFO

Title: 000215978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127068
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: -648.316076042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1996 0.3573 -0.2314 1.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3470 -72.9888 -90.2599 4.4858 -0.2799 0.7413

JOB |

Energies

Energy Value Units
SCF Done: -648.316115390 Eh
Zero-point correction 0.213520 Eh
Thermal correction to Energy 0.226392 Eh
Thermal correction to Enthalpy 0.227336 Eh
Thermal correction to Gibbs Free Energy 0.172244 Eh
Sum of electronic and zero-point Energies -648.102596 Eh
Sum of electronic and thermal Energies -648.089723 Eh
Sum of electronic and thermal Enthalpies -648.088779 Eh
Sum of electronic and thermal Free Energies -648.143871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1742 0.4476 0.2026 1.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8270 -72.5710 -90.2049 -2.9435 -0.2892 -1.3157

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