GENERAL INFO

Title: 000267334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2
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: -650.536263329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8854 0.7499 0.7013 1.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7102 -80.5338 -99.2759 -8.1081 4.1803 -0.7063

JOB |

Energies

Energy Value Units
SCF Done: -650.536257610 Eh
Zero-point correction 0.246061 Eh
Thermal correction to Energy 0.259533 Eh
Thermal correction to Enthalpy 0.260477 Eh
Thermal correction to Gibbs Free Energy 0.205419 Eh
Sum of electronic and zero-point Energies -650.290197 Eh
Sum of electronic and thermal Energies -650.276725 Eh
Sum of electronic and thermal Enthalpies -650.275781 Eh
Sum of electronic and thermal Free Energies -650.330839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8892 -0.7293 0.7182 1.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8944 -80.5855 -99.4028 -8.3922 -3.6031 0.0034

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