GENERAL INFO

Title: 000130045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2
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: -575.566613370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2397 -2.4135 -0.4098 2.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3265 -76.0272 -86.1752 -1.0489 1.7399 -2.7025

JOB |

Energies

Energy Value Units
SCF Done: -575.566570286 Eh
Zero-point correction 0.254410 Eh
Thermal correction to Energy 0.267651 Eh
Thermal correction to Enthalpy 0.268595 Eh
Thermal correction to Gibbs Free Energy 0.214842 Eh
Sum of electronic and zero-point Energies -575.312160 Eh
Sum of electronic and thermal Energies -575.298919 Eh
Sum of electronic and thermal Enthalpies -575.297975 Eh
Sum of electronic and thermal Free Energies -575.351729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2414 2.0701 1.3048 2.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6948 -75.8338 -86.6056 2.0160 -0.9733 1.6394

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