GENERAL INFO

Title: 000082307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -730.220211557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4314 1.5349 1.2483 2.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7192 -103.7455 -104.1098 -1.5175 -6.5703 1.4959

JOB |

Energies

Energy Value Units
SCF Done: -730.220210261 Eh
Zero-point correction 0.321097 Eh
Thermal correction to Energy 0.339175 Eh
Thermal correction to Enthalpy 0.340120 Eh
Thermal correction to Gibbs Free Energy 0.273142 Eh
Sum of electronic and zero-point Energies -729.899113 Eh
Sum of electronic and thermal Energies -729.881035 Eh
Sum of electronic and thermal Enthalpies -729.880091 Eh
Sum of electronic and thermal Free Energies -729.947068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4323 1.9394 0.3906 2.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4550 -102.7676 -105.6921 -5.0468 -3.3357 0.5312

Report data Creative Commons License
This HTML file Creative Commons License