GENERAL INFO

Title: 000028624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22916
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: -577.941092517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1860 -0.9085 1.3595 1.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9339 -81.1787 -86.3538 7.9572 -8.9676 1.4250

JOB |

Energies

Energy Value Units
SCF Done: -577.941063763 Eh
Zero-point correction 0.297976 Eh
Thermal correction to Energy 0.312781 Eh
Thermal correction to Enthalpy 0.313725 Eh
Thermal correction to Gibbs Free Energy 0.254583 Eh
Sum of electronic and zero-point Energies -577.643088 Eh
Sum of electronic and thermal Energies -577.628282 Eh
Sum of electronic and thermal Enthalpies -577.627338 Eh
Sum of electronic and thermal Free Energies -577.686481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -1.0517 1.2553 1.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5099 -81.7167 -86.1927 8.6470 -7.7225 2.1295

Report data Creative Commons License
This HTML file Creative Commons License