GENERAL INFO

Title: 000135225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -578.591772708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 -0.5559 0.1334 0.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6444 -53.0731 -70.9887 5.2239 2.0592 -1.6399

JOB |

Energies

Energy Value Units
SCF Done: -578.591686969 Eh
Zero-point correction 0.324937 Eh
Thermal correction to Energy 0.340482 Eh
Thermal correction to Enthalpy 0.341427 Eh
Thermal correction to Gibbs Free Energy 0.282592 Eh
Sum of electronic and zero-point Energies -578.266750 Eh
Sum of electronic and thermal Energies -578.251205 Eh
Sum of electronic and thermal Enthalpies -578.250260 Eh
Sum of electronic and thermal Free Energies -578.309095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0075 0.2178 -0.3017 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0084 -53.7678 -70.5575 -2.5748 -4.1350 2.7486

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