GENERAL INFO

Title: 000071919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 F 1 N 4 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: -1169.67827688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6424 6.4529 -1.3218 9.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1944 -151.7977 -153.7346 -10.2563 3.9074 4.6708

JOB |

Energies

Energy Value Units
SCF Done: -1169.67825547 Eh
Zero-point correction 0.419903 Eh
Thermal correction to Energy 0.444299 Eh
Thermal correction to Enthalpy 0.445243 Eh
Thermal correction to Gibbs Free Energy 0.362387 Eh
Sum of electronic and zero-point Energies -1169.258352 Eh
Sum of electronic and thermal Energies -1169.233957 Eh
Sum of electronic and thermal Enthalpies -1169.233012 Eh
Sum of electronic and thermal Free Energies -1169.315868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6423 6.3992 -1.5621 9.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0702 -151.0929 -155.9911 -8.9700 5.4412 5.8176

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