GENERAL INFO

Title: 000141100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -888.393081842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.0861 0.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9736 -135.0221 -131.8058 -0.2985 -0.0015 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -888.393061929 Eh
Zero-point correction 0.465204 Eh
Thermal correction to Energy 0.481625 Eh
Thermal correction to Enthalpy 0.482570 Eh
Thermal correction to Gibbs Free Energy 0.422494 Eh
Sum of electronic and zero-point Energies -887.927857 Eh
Sum of electronic and thermal Energies -887.911436 Eh
Sum of electronic and thermal Enthalpies -887.910492 Eh
Sum of electronic and thermal Free Energies -887.970567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.0861 0.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9704 -135.0257 -131.8055 -0.2430 -0.0016 0.0000

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