GENERAL INFO

Title: 000067603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 6 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: -1109.69653839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.2865 -0.0006 1.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3005 -110.3861 -94.9201 -0.0005 -0.0146 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1109.69653838 Eh
Zero-point correction 0.105923 Eh
Thermal correction to Energy 0.119043 Eh
Thermal correction to Enthalpy 0.119988 Eh
Thermal correction to Gibbs Free Energy 0.065402 Eh
Sum of electronic and zero-point Energies -1109.590615 Eh
Sum of electronic and thermal Energies -1109.577495 Eh
Sum of electronic and thermal Enthalpies -1109.576551 Eh
Sum of electronic and thermal Free Energies -1109.631136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2865 0.0004 1.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3005 -110.5649 -94.9201 -0.0001 -0.0045 0.0009

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