GENERAL INFO

Title: 000067566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 F 4 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: -832.802802381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1900 -2.3334 -0.0021 3.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8226 -74.4025 -67.5085 2.8798 -0.0050 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -832.802814085 Eh
Zero-point correction 0.066041 Eh
Thermal correction to Energy 0.075986 Eh
Thermal correction to Enthalpy 0.076930 Eh
Thermal correction to Gibbs Free Energy 0.030160 Eh
Sum of electronic and zero-point Energies -832.736773 Eh
Sum of electronic and thermal Energies -832.726828 Eh
Sum of electronic and thermal Enthalpies -832.725884 Eh
Sum of electronic and thermal Free Energies -832.772654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1521 2.3844 -0.0021 3.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9690 -74.2216 -67.5085 2.7014 0.0049 0.0105

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