GENERAL INFO

Title: 000207168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16F3NO4
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: -1501.37349753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4414 -0.3411 -5.0164 5.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3001 -159.5542 -183.5537 16.0826 -14.7611 11.3908

JOB |

Energies

Energy Value Units
SCF Done: -1501.37345286 Eh
Zero-point correction 0.333005 Eh
Thermal correction to Energy 0.358015 Eh
Thermal correction to Enthalpy 0.358959 Eh
Thermal correction to Gibbs Free Energy 0.272930 Eh
Sum of electronic and zero-point Energies -1501.040448 Eh
Sum of electronic and thermal Energies -1501.015438 Eh
Sum of electronic and thermal Enthalpies -1501.014493 Eh
Sum of electronic and thermal Free Energies -1501.100523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5739 1.6387 4.0198 5.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4991 -164.2317 -161.3704 23.7463 5.8863 -1.5785

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