GENERAL INFO

Title: 000016859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 2 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: -1634.83999821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5061 3.3192 -0.0021 3.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5598 -90.9937 -100.3439 4.2943 -0.0110 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1634.83999907 Eh
Zero-point correction 0.099570 Eh
Thermal correction to Energy 0.111370 Eh
Thermal correction to Enthalpy 0.112314 Eh
Thermal correction to Gibbs Free Energy 0.060508 Eh
Sum of electronic and zero-point Energies -1634.740429 Eh
Sum of electronic and thermal Energies -1634.728629 Eh
Sum of electronic and thermal Enthalpies -1634.727685 Eh
Sum of electronic and thermal Free Energies -1634.779491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4887 -3.3218 -0.0006 3.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9901 -91.1592 -100.3439 6.0535 0.0026 0.0007

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