GENERAL INFO

Title: 000074122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42757
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: -887.213542086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4505 1.4905 0.0893 3.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7116 -124.5235 -138.8620 5.0768 4.8277 1.1346

JOB |

Energies

Energy Value Units
SCF Done: -887.213542258 Eh
Zero-point correction 0.433212 Eh
Thermal correction to Energy 0.456736 Eh
Thermal correction to Enthalpy 0.457680 Eh
Thermal correction to Gibbs Free Energy 0.376587 Eh
Sum of electronic and zero-point Energies -886.780330 Eh
Sum of electronic and thermal Energies -886.756806 Eh
Sum of electronic and thermal Enthalpies -886.755862 Eh
Sum of electronic and thermal Free Energies -886.836955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 1.5132 -0.0985 3.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3642 -124.5184 -138.8913 -5.6514 4.8692 -1.0783

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