GENERAL INFO

Title: 000016363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 F 1 N 3 O 2
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: -1265.70308891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5372 1.5271 1.1713 4.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2644 -158.9892 -167.0469 5.8049 6.1497 5.2137

JOB |

Energies

Energy Value Units
SCF Done: -1265.70305655 Eh
Zero-point correction 0.420625 Eh
Thermal correction to Energy 0.444470 Eh
Thermal correction to Enthalpy 0.445414 Eh
Thermal correction to Gibbs Free Energy 0.364035 Eh
Sum of electronic and zero-point Energies -1265.282432 Eh
Sum of electronic and thermal Energies -1265.258586 Eh
Sum of electronic and thermal Enthalpies -1265.257642 Eh
Sum of electronic and thermal Free Energies -1265.339022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5679 -1.2388 1.3726 4.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9710 -160.1494 -165.8058 5.2350 -6.5174 -6.1090

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