GENERAL INFO

Title: 000178066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 F 1 N 4 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: -1279.50591771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2946 -5.7867 -0.3026 9.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0856 -158.4466 -152.1625 4.0527 -6.7881 1.5321

JOB |

Energies

Energy Value Units
SCF Done: -1279.50595412 Eh
Zero-point correction 0.376089 Eh
Thermal correction to Energy 0.400988 Eh
Thermal correction to Enthalpy 0.401933 Eh
Thermal correction to Gibbs Free Energy 0.318190 Eh
Sum of electronic and zero-point Energies -1279.129865 Eh
Sum of electronic and thermal Energies -1279.104966 Eh
Sum of electronic and thermal Enthalpies -1279.104022 Eh
Sum of electronic and thermal Free Energies -1279.187764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3429 5.7301 0.1738 9.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0081 -158.0666 -151.9997 -4.1663 6.6320 1.6901

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