GENERAL INFO

Title: 000123706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91145
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: -577.969800997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5370 -0.8891 0.4646 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4052 -83.9033 -87.7199 -3.0800 4.9579 1.3973

JOB |

Energies

Energy Value Units
SCF Done: -577.969789941 Eh
Zero-point correction 0.297213 Eh
Thermal correction to Energy 0.313421 Eh
Thermal correction to Enthalpy 0.314365 Eh
Thermal correction to Gibbs Free Energy 0.254105 Eh
Sum of electronic and zero-point Energies -577.672577 Eh
Sum of electronic and thermal Energies -577.656369 Eh
Sum of electronic and thermal Enthalpies -577.655425 Eh
Sum of electronic and thermal Free Energies -577.715685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5395 0.8761 -0.4811 1.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2951 -83.8615 -87.8005 3.1431 -4.8036 1.3628

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