GENERAL INFO

Title: 000238298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6F3NO2
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: -850.303203192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4247 2.1041 0.4344 2.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5929 -89.6864 -90.4864 -2.4797 -2.8759 0.8400

JOB |

Energies

Energy Value Units
SCF Done: -850.303182773 Eh
Zero-point correction 0.135496 Eh
Thermal correction to Energy 0.149007 Eh
Thermal correction to Enthalpy 0.149951 Eh
Thermal correction to Gibbs Free Energy 0.092493 Eh
Sum of electronic and zero-point Energies -850.167687 Eh
Sum of electronic and thermal Energies -850.154176 Eh
Sum of electronic and thermal Enthalpies -850.153232 Eh
Sum of electronic and thermal Free Energies -850.210689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 0.0799 -2.1873 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6488 -91.6550 -88.1363 -2.0734 -2.8701 0.1936

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