GENERAL INFO

Title: 000209270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123004
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -967.560020705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6726 -3.9437 2.2336 16.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1375 -84.8267 -123.4265 -31.8527 -0.9573 1.3507

JOB |

Energies

Energy Value Units
SCF Done: -967.560003785 Eh
Zero-point correction 0.546899 Eh
Thermal correction to Energy 0.569265 Eh
Thermal correction to Enthalpy 0.570209 Eh
Thermal correction to Gibbs Free Energy 0.494295 Eh
Sum of electronic and zero-point Energies -967.013104 Eh
Sum of electronic and thermal Energies -966.990739 Eh
Sum of electronic and thermal Enthalpies -966.989794 Eh
Sum of electronic and thermal Free Energies -967.065709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2436 -5.9535 -1.8941 14.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5165 -94.9224 -123.3409 20.1078 2.5555 -0.6315

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