GENERAL INFO

Title: 000043483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 O 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: -984.568567045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3541 -0.6221 0.3093 0.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7454 -132.6729 -143.2589 -10.1961 -2.9472 -0.2740

JOB |

Energies

Energy Value Units
SCF Done: -984.568553620 Eh
Zero-point correction 0.466519 Eh
Thermal correction to Energy 0.492685 Eh
Thermal correction to Enthalpy 0.493629 Eh
Thermal correction to Gibbs Free Energy 0.407713 Eh
Sum of electronic and zero-point Energies -984.102035 Eh
Sum of electronic and thermal Energies -984.075868 Eh
Sum of electronic and thermal Enthalpies -984.074924 Eh
Sum of electronic and thermal Free Energies -984.160840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3452 0.6217 0.3202 0.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2340 -132.4038 -143.2443 -10.2789 2.9096 0.3467

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