GENERAL INFO

Title: 000085821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -887.215518952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3794 0.1067 -0.8335 3.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5641 -127.8345 -132.3831 -8.1715 2.4294 6.7326

JOB |

Energies

Energy Value Units
SCF Done: -887.215520653 Eh
Zero-point correction 0.432609 Eh
Thermal correction to Energy 0.455156 Eh
Thermal correction to Enthalpy 0.456100 Eh
Thermal correction to Gibbs Free Energy 0.378265 Eh
Sum of electronic and zero-point Energies -886.782912 Eh
Sum of electronic and thermal Energies -886.760364 Eh
Sum of electronic and thermal Enthalpies -886.759420 Eh
Sum of electronic and thermal Free Energies -886.837256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3757 0.1146 0.8471 3.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8096 -127.7490 -132.3678 8.0825 2.2615 -6.6899

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