GENERAL INFO

Title: 000088577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1012.83394323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6281 0.9180 -0.6431 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5845 -132.0771 -143.5920 -0.4949 3.2017 5.9590

JOB |

Energies

Energy Value Units
SCF Done: -1012.83388842 Eh
Zero-point correction 0.367405 Eh
Thermal correction to Energy 0.388093 Eh
Thermal correction to Enthalpy 0.389037 Eh
Thermal correction to Gibbs Free Energy 0.315617 Eh
Sum of electronic and zero-point Energies -1012.466484 Eh
Sum of electronic and thermal Energies -1012.445795 Eh
Sum of electronic and thermal Enthalpies -1012.444851 Eh
Sum of electronic and thermal Free Energies -1012.518272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6280 0.9194 0.6432 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4284 -131.0322 -144.8365 0.2054 2.2631 -4.6101

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