GENERAL INFO

Title: 000025395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 1
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: -959.966881785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4377 -2.3630 1.4517 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5414 -123.4758 -136.8730 -1.5187 1.5057 3.0083

JOB |

Energies

Energy Value Units
SCF Done: -959.966847663 Eh
Zero-point correction 0.393155 Eh
Thermal correction to Energy 0.415275 Eh
Thermal correction to Enthalpy 0.416219 Eh
Thermal correction to Gibbs Free Energy 0.340289 Eh
Sum of electronic and zero-point Energies -959.573693 Eh
Sum of electronic and thermal Energies -959.551573 Eh
Sum of electronic and thermal Enthalpies -959.550628 Eh
Sum of electronic and thermal Free Energies -959.626559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4835 2.4045 -1.3335 3.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1781 -123.5307 -136.4373 2.3851 -1.9810 2.6961

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