GENERAL INFO

Title: 000039884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1150.27511862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4415 -2.6988 1.2480 3.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6092 -163.7988 -138.1451 1.4547 9.4534 0.1563

JOB |

Energies

Energy Value Units
SCF Done: -1150.27509759 Eh
Zero-point correction 0.379224 Eh
Thermal correction to Energy 0.401141 Eh
Thermal correction to Enthalpy 0.402085 Eh
Thermal correction to Gibbs Free Energy 0.325338 Eh
Sum of electronic and zero-point Energies -1149.895873 Eh
Sum of electronic and thermal Energies -1149.873957 Eh
Sum of electronic and thermal Enthalpies -1149.873013 Eh
Sum of electronic and thermal Free Energies -1149.949759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5461 -2.9138 0.1997 3.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1348 -160.0495 -140.9670 -2.2163 9.0420 -8.5438

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