GENERAL INFO

Title: 000198761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 F 3 N 3 O 3
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: -1537.94774207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5626 4.9828 1.2335 8.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3927 -191.2468 -174.0814 -6.9820 4.2706 6.2610

JOB |

Energies

Energy Value Units
SCF Done: -1537.94775357 Eh
Zero-point correction 0.383894 Eh
Thermal correction to Energy 0.411880 Eh
Thermal correction to Enthalpy 0.412824 Eh
Thermal correction to Gibbs Free Energy 0.322406 Eh
Sum of electronic and zero-point Energies -1537.563859 Eh
Sum of electronic and thermal Energies -1537.535874 Eh
Sum of electronic and thermal Enthalpies -1537.534929 Eh
Sum of electronic and thermal Free Energies -1537.625348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0223 4.3479 -1.0979 8.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2426 -189.1327 -174.3786 8.4819 4.9948 -6.2770

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