GENERAL INFO

Title: 000055965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 3 F 3 N 3
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: -2149.51185846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1631 1.4186 -0.0029 4.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7262 -114.9357 -119.1145 13.2360 0.0000 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -2149.51187526 Eh
Zero-point correction 0.107194 Eh
Thermal correction to Energy 0.121777 Eh
Thermal correction to Enthalpy 0.122722 Eh
Thermal correction to Gibbs Free Energy 0.064848 Eh
Sum of electronic and zero-point Energies -2149.404682 Eh
Sum of electronic and thermal Energies -2149.390098 Eh
Sum of electronic and thermal Enthalpies -2149.389154 Eh
Sum of electronic and thermal Free Energies -2149.447027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2380 -1.1755 -0.0017 4.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1432 -113.5681 -119.1144 13.9727 0.0032 -0.0009

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