GENERAL INFO

Title: 000055718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -651.691942371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9908 1.4415 -2.0501 2.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3863 -92.5604 -92.6442 -6.3406 7.5502 5.1113

JOB |

Energies

Energy Value Units
SCF Done: -651.691969429 Eh
Zero-point correction 0.267822 Eh
Thermal correction to Energy 0.281654 Eh
Thermal correction to Enthalpy 0.282598 Eh
Thermal correction to Gibbs Free Energy 0.225670 Eh
Sum of electronic and zero-point Energies -651.424148 Eh
Sum of electronic and thermal Energies -651.410316 Eh
Sum of electronic and thermal Enthalpies -651.409372 Eh
Sum of electronic and thermal Free Energies -651.466300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0013 0.3974 2.4704 2.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3066 -87.5368 -97.4871 -0.8973 -9.5718 -0.0589

Report data Creative Commons License
This HTML file Creative Commons License