GENERAL INFO

Title: 000048328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -984.977016104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3897 -0.7037 -0.9670 17.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6260 -118.5694 -129.2056 -0.5882 -3.4430 -2.5719

JOB |

Energies

Energy Value Units
SCF Done: -984.977052581 Eh
Zero-point correction 0.485992 Eh
Thermal correction to Energy 0.510260 Eh
Thermal correction to Enthalpy 0.511204 Eh
Thermal correction to Gibbs Free Energy 0.431076 Eh
Sum of electronic and zero-point Energies -984.491060 Eh
Sum of electronic and thermal Energies -984.466793 Eh
Sum of electronic and thermal Enthalpies -984.465849 Eh
Sum of electronic and thermal Free Energies -984.545977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5885 1.2659 0.9246 16.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3875 -118.0411 -129.4262 -2.1465 4.2986 -1.5946

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