GENERAL INFO

Title: 000037239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 36 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -988.275100843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3068 6.6670 1.2285 16.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2597 -111.0453 -137.6807 -17.9694 -5.6025 0.5279

JOB |

Energies

Energy Value Units
SCF Done: -988.275038820 Eh
Zero-point correction 0.536821 Eh
Thermal correction to Energy 0.562420 Eh
Thermal correction to Enthalpy 0.563364 Eh
Thermal correction to Gibbs Free Energy 0.478637 Eh
Sum of electronic and zero-point Energies -987.738218 Eh
Sum of electronic and thermal Energies -987.712619 Eh
Sum of electronic and thermal Enthalpies -987.711675 Eh
Sum of electronic and thermal Free Energies -987.796402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1665 -5.8949 0.8470 17.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7834 -112.9679 -137.7884 -16.1221 4.3017 0.6652

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