GENERAL INFO

Title: 000039886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 1 N 3 O 3
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: -1381.23856067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1358 -1.5773 -0.3863 1.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3965 -166.4921 -175.6776 8.7053 1.1781 8.6280

JOB |

Energies

Energy Value Units
SCF Done: -1381.23848313 Eh
Zero-point correction 0.472164 Eh
Thermal correction to Energy 0.500678 Eh
Thermal correction to Enthalpy 0.501622 Eh
Thermal correction to Gibbs Free Energy 0.408768 Eh
Sum of electronic and zero-point Energies -1380.766319 Eh
Sum of electronic and thermal Energies -1380.737806 Eh
Sum of electronic and thermal Enthalpies -1380.736861 Eh
Sum of electronic and thermal Free Energies -1380.829715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9197 1.7138 0.3774 1.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4582 -165.0081 -175.6831 -4.9186 -0.1600 8.5987

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