GENERAL INFO

Title: 000067573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 3 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: -1907.49084002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0005 0.0001 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4283 -90.4333 -84.9960 0.0004 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1907.49083665 Eh
Zero-point correction 0.045502 Eh
Thermal correction to Energy 0.056525 Eh
Thermal correction to Enthalpy 0.057470 Eh
Thermal correction to Gibbs Free Energy 0.007358 Eh
Sum of electronic and zero-point Energies -1907.445335 Eh
Sum of electronic and thermal Energies -1907.434311 Eh
Sum of electronic and thermal Enthalpies -1907.433367 Eh
Sum of electronic and thermal Free Energies -1907.483478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0014 0.0001 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4319 -90.4306 -84.9954 0.0001 0.0000 0.0000

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