GENERAL INFO

Title: 000202106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121426
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: -1038.62749364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6440 -1.2687 -2.3309 5.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3795 -139.9861 -152.8295 -3.2014 10.8388 2.9710

JOB |

Energies

Energy Value Units
SCF Done: -1038.62748186 Eh
Zero-point correction 0.459165 Eh
Thermal correction to Energy 0.485820 Eh
Thermal correction to Enthalpy 0.486765 Eh
Thermal correction to Gibbs Free Energy 0.399777 Eh
Sum of electronic and zero-point Energies -1038.168317 Eh
Sum of electronic and thermal Energies -1038.141661 Eh
Sum of electronic and thermal Enthalpies -1038.140717 Eh
Sum of electronic and thermal Free Energies -1038.227705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7458 -0.9392 2.2807 5.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9276 -140.3205 -151.9970 4.3180 10.8080 -4.2400

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