GENERAL INFO

Title: 000199306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -577.953598322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3273 -0.9817 0.5127 1.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4013 -85.6051 -85.6335 -0.4007 1.9081 -1.1801

JOB |

Energies

Energy Value Units
SCF Done: -577.953567606 Eh
Zero-point correction 0.297469 Eh
Thermal correction to Energy 0.312557 Eh
Thermal correction to Enthalpy 0.313501 Eh
Thermal correction to Gibbs Free Energy 0.256626 Eh
Sum of electronic and zero-point Energies -577.656098 Eh
Sum of electronic and thermal Energies -577.641011 Eh
Sum of electronic and thermal Enthalpies -577.640067 Eh
Sum of electronic and thermal Free Energies -577.696942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3445 1.0524 0.2728 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8192 -85.1741 -86.1654 -0.5257 -1.6809 1.0396

Report data Creative Commons License
This HTML file Creative Commons License