GENERAL INFO

Title: 000064516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -968.114107016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 -0.0307 -1.4344 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7697 -147.9466 -147.7825 -0.8784 0.0173 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -968.114105329 Eh
Zero-point correction 0.545731 Eh
Thermal correction to Energy 0.565897 Eh
Thermal correction to Enthalpy 0.566841 Eh
Thermal correction to Gibbs Free Energy 0.497865 Eh
Sum of electronic and zero-point Energies -967.568374 Eh
Sum of electronic and thermal Energies -967.548208 Eh
Sum of electronic and thermal Enthalpies -967.547264 Eh
Sum of electronic and thermal Free Energies -967.616240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 -0.0046 -1.4347 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7438 -147.9719 -147.8223 -0.8004 0.0053 0.0006

Report data Creative Commons License
This HTML file Creative Commons License