GENERAL INFO

Title: 000005534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2659
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: -577.870030290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0595 -0.0006 0.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1114 -83.4913 -87.1997 0.0000 2.6458 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -577.870031394 Eh
Zero-point correction 0.298583 Eh
Thermal correction to Energy 0.313583 Eh
Thermal correction to Enthalpy 0.314527 Eh
Thermal correction to Gibbs Free Energy 0.252771 Eh
Sum of electronic and zero-point Energies -577.571449 Eh
Sum of electronic and thermal Energies -577.556448 Eh
Sum of electronic and thermal Enthalpies -577.555504 Eh
Sum of electronic and thermal Free Energies -577.617260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0595 -0.0006 0.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0710 -83.4834 -87.2402 0.0000 -2.5275 0.0011

Report data Creative Commons License
This HTML file Creative Commons License