GENERAL INFO

Title: 000141094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 F 3 N 1
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: -1542.71421794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7832 -0.0902 0.0032 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1373 -87.1983 -91.2253 0.4423 0.0043 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1542.71422045 Eh
Zero-point correction 0.099554 Eh
Thermal correction to Energy 0.111758 Eh
Thermal correction to Enthalpy 0.112702 Eh
Thermal correction to Gibbs Free Energy 0.059144 Eh
Sum of electronic and zero-point Energies -1542.614666 Eh
Sum of electronic and thermal Energies -1542.602463 Eh
Sum of electronic and thermal Enthalpies -1542.601519 Eh
Sum of electronic and thermal Free Energies -1542.655076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7840 0.0314 0.0001 4.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7647 -87.1862 -91.2253 0.4892 0.0017 0.0004

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