GENERAL INFO

Title: 000142341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 1 F 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: -988.750645599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 -2.8448 -0.0001 2.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1342 -57.0493 -61.9529 -2.7712 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -988.750650877 Eh
Zero-point correction 0.064263 Eh
Thermal correction to Energy 0.072668 Eh
Thermal correction to Enthalpy 0.073612 Eh
Thermal correction to Gibbs Free Energy 0.030345 Eh
Sum of electronic and zero-point Energies -988.686388 Eh
Sum of electronic and thermal Energies -988.677983 Eh
Sum of electronic and thermal Enthalpies -988.677039 Eh
Sum of electronic and thermal Free Energies -988.720305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 2.6913 0.0001 2.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4624 -59.2484 -61.9529 7.1344 0.0001 -0.0001

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