GENERAL INFO

Title: 000223074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6Cl4FNO2
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: -2372.83838360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9299 -0.0005 -0.0016 1.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0956 -100.7761 -107.6826 0.0050 0.0091 0.7564

JOB |

Energies

Energy Value Units
SCF Done: -2372.83839048 Eh
Zero-point correction 0.052536 Eh
Thermal correction to Energy 0.065982 Eh
Thermal correction to Enthalpy 0.066926 Eh
Thermal correction to Gibbs Free Energy 0.009738 Eh
Sum of electronic and zero-point Energies -2372.785854 Eh
Sum of electronic and thermal Energies -2372.772408 Eh
Sum of electronic and thermal Enthalpies -2372.771464 Eh
Sum of electronic and thermal Free Energies -2372.828652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.9300 -0.0001 1.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6938 -118.6076 -107.7643 -0.0004 -0.0514 0.0000

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