GENERAL INFO

Title: 000052719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 F 4 N 1 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: -1338.43194791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9889 2.7593 -3.0099 7.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8445 -148.9797 -152.5350 -7.1094 2.8149 5.0837

JOB |

Energies

Energy Value Units
SCF Done: -1338.43189731 Eh
Zero-point correction 0.342135 Eh
Thermal correction to Energy 0.367144 Eh
Thermal correction to Enthalpy 0.368088 Eh
Thermal correction to Gibbs Free Energy 0.282033 Eh
Sum of electronic and zero-point Energies -1338.089762 Eh
Sum of electronic and thermal Energies -1338.064754 Eh
Sum of electronic and thermal Enthalpies -1338.063810 Eh
Sum of electronic and thermal Free Energies -1338.149864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4443 0.4571 -3.2873 7.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1306 -151.8990 -152.6003 -2.4341 1.9813 5.7548

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