GENERAL INFO

Title: 000147045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 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: -1038.72250249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0299 2.1542 -0.4927 3.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0418 -160.0554 -155.0322 11.5310 5.8333 -2.0503

JOB |

Energies

Energy Value Units
SCF Done: -1038.72251810 Eh
Zero-point correction 0.464416 Eh
Thermal correction to Energy 0.490081 Eh
Thermal correction to Enthalpy 0.491025 Eh
Thermal correction to Gibbs Free Energy 0.404888 Eh
Sum of electronic and zero-point Energies -1038.258102 Eh
Sum of electronic and thermal Energies -1038.232437 Eh
Sum of electronic and thermal Enthalpies -1038.231493 Eh
Sum of electronic and thermal Free Energies -1038.317630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0727 -2.1068 -0.5176 3.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0363 -160.7420 -154.8152 11.4859 -5.8404 1.7540

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