GENERAL INFO

Title: 000247778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClF3N4
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: -1209.91998533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9174 -7.1981 0.6012 8.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2152 -81.5924 -88.5307 -7.5015 1.3291 0.7432

JOB |

Energies

Energy Value Units
SCF Done: -1209.91999395 Eh
Zero-point correction 0.129089 Eh
Thermal correction to Energy 0.142837 Eh
Thermal correction to Enthalpy 0.143781 Eh
Thermal correction to Gibbs Free Energy 0.087392 Eh
Sum of electronic and zero-point Energies -1209.790905 Eh
Sum of electronic and thermal Energies -1209.777157 Eh
Sum of electronic and thermal Enthalpies -1209.776213 Eh
Sum of electronic and thermal Free Energies -1209.832602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5099 -7.8214 0.1996 8.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4547 -76.4487 -88.1803 5.9666 0.7151 -1.0027

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