GENERAL INFO

Title: 000191887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114823
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: -1038.68265096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5975 4.4397 2.3580 7.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4154 -149.2861 -147.7053 22.3873 -0.6591 -8.4535

JOB |

Energies

Energy Value Units
SCF Done: -1038.68279487 Eh
Zero-point correction 0.466977 Eh
Thermal correction to Energy 0.490687 Eh
Thermal correction to Enthalpy 0.491631 Eh
Thermal correction to Gibbs Free Energy 0.413699 Eh
Sum of electronic and zero-point Energies -1038.215818 Eh
Sum of electronic and thermal Energies -1038.192108 Eh
Sum of electronic and thermal Enthalpies -1038.191164 Eh
Sum of electronic and thermal Free Energies -1038.269095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4555 4.8737 1.7569 7.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8581 -152.3059 -145.8381 23.6063 -3.6430 -7.7932

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