GENERAL INFO

Title: 000028967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22697
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: -968.103103462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2110 -0.5708 -1.3386 1.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6348 -148.7193 -148.6473 -1.9352 0.7759 -2.5504

JOB |

Energies

Energy Value Units
SCF Done: -968.103112886 Eh
Zero-point correction 0.543658 Eh
Thermal correction to Energy 0.564652 Eh
Thermal correction to Enthalpy 0.565596 Eh
Thermal correction to Gibbs Free Energy 0.497049 Eh
Sum of electronic and zero-point Energies -967.559455 Eh
Sum of electronic and thermal Energies -967.538461 Eh
Sum of electronic and thermal Enthalpies -967.537517 Eh
Sum of electronic and thermal Free Energies -967.606063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2203 -0.5689 1.3379 1.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6418 -148.6992 -148.6730 1.9173 0.8134 2.5476

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