GENERAL INFO

Title: 000052725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 F 3 N 2 O 4
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: -1443.57124017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1707 0.4551 -2.8791 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8905 -164.8168 -162.6834 22.2131 10.6599 -1.6713

JOB |

Energies

Energy Value Units
SCF Done: -1443.57123300 Eh
Zero-point correction 0.351839 Eh
Thermal correction to Energy 0.378828 Eh
Thermal correction to Enthalpy 0.379773 Eh
Thermal correction to Gibbs Free Energy 0.286965 Eh
Sum of electronic and zero-point Energies -1443.219394 Eh
Sum of electronic and thermal Energies -1443.192405 Eh
Sum of electronic and thermal Enthalpies -1443.191460 Eh
Sum of electronic and thermal Free Energies -1443.284268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1430 -0.4654 -2.8885 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7275 -164.5426 -162.1924 21.6520 -9.4305 1.2893

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