GENERAL INFO

Title: 000160614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -694.511283900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4663 1.0650 -0.5213 1.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8022 -101.7495 -102.5820 1.2748 -2.8075 -1.6082

JOB |

Energies

Energy Value Units
SCF Done: -694.511321130 Eh
Zero-point correction 0.367163 Eh
Thermal correction to Energy 0.381687 Eh
Thermal correction to Enthalpy 0.382632 Eh
Thermal correction to Gibbs Free Energy 0.326393 Eh
Sum of electronic and zero-point Energies -694.144158 Eh
Sum of electronic and thermal Energies -694.129634 Eh
Sum of electronic and thermal Enthalpies -694.128689 Eh
Sum of electronic and thermal Free Energies -694.184928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4661 1.0845 -0.4803 1.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8946 -101.5803 -102.7715 1.4388 -2.7851 -1.5489

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