GENERAL INFO

Title: 000064566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -891.960691830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5797 1.1916 0.0940 1.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1627 -137.5512 -135.9387 1.4430 0.1551 0.1757

JOB |

Energies

Energy Value Units
SCF Done: -891.960551808 Eh
Zero-point correction 0.527568 Eh
Thermal correction to Energy 0.549514 Eh
Thermal correction to Enthalpy 0.550458 Eh
Thermal correction to Gibbs Free Energy 0.472674 Eh
Sum of electronic and zero-point Energies -891.432984 Eh
Sum of electronic and thermal Energies -891.411038 Eh
Sum of electronic and thermal Enthalpies -891.410094 Eh
Sum of electronic and thermal Free Energies -891.487878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5506 -1.0359 -0.6237 1.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3710 -136.9039 -136.5377 1.1726 0.6407 -0.7515

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