GENERAL INFO

Title: 000069739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 N 2 O 1
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: -792.475120964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2165 -1.2180 0.7934 3.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5840 -65.9302 -81.9243 11.0480 -4.9635 -7.3949

JOB |

Energies

Energy Value Units
SCF Done: -792.475146907 Eh
Zero-point correction 0.145422 Eh
Thermal correction to Energy 0.158048 Eh
Thermal correction to Enthalpy 0.158993 Eh
Thermal correction to Gibbs Free Energy 0.104518 Eh
Sum of electronic and zero-point Energies -792.329725 Eh
Sum of electronic and thermal Energies -792.317099 Eh
Sum of electronic and thermal Enthalpies -792.316154 Eh
Sum of electronic and thermal Free Energies -792.370629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1912 -1.5017 0.1424 3.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7519 -62.1320 -84.9996 11.6220 -1.1957 -0.1611

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