GENERAL INFO

Title: 000075357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Cl 4 F 3 N 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: -2553.58312727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7094 3.0505 -0.0014 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9155 -122.0167 -123.3297 4.9404 -0.0086 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2553.58313182 Eh
Zero-point correction 0.080660 Eh
Thermal correction to Energy 0.095104 Eh
Thermal correction to Enthalpy 0.096048 Eh
Thermal correction to Gibbs Free Energy 0.037691 Eh
Sum of electronic and zero-point Energies -2553.502472 Eh
Sum of electronic and thermal Energies -2553.488028 Eh
Sum of electronic and thermal Enthalpies -2553.487084 Eh
Sum of electronic and thermal Free Energies -2553.545441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6583 -3.0621 0.0005 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4324 -122.2997 -123.3297 -6.7425 0.0030 -0.0010

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