GENERAL INFO

Title: 000088405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 N 2 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: -867.507862960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6167 -6.2120 -0.3127 7.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8653 -85.4694 -87.4636 13.4078 0.4442 0.3787

JOB |

Energies

Energy Value Units
SCF Done: -867.507859448 Eh
Zero-point correction 0.147720 Eh
Thermal correction to Energy 0.160373 Eh
Thermal correction to Enthalpy 0.161318 Eh
Thermal correction to Gibbs Free Energy 0.108434 Eh
Sum of electronic and zero-point Energies -867.360140 Eh
Sum of electronic and thermal Energies -867.347486 Eh
Sum of electronic and thermal Enthalpies -867.346542 Eh
Sum of electronic and thermal Free Energies -867.399426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8658 -6.0683 -0.0132 7.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4213 -86.4077 -87.4879 13.9126 -0.0227 0.0050

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