GENERAL INFO

Title: 000150249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 6 F 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: -2974.33484978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4218 0.3413 1.0688 1.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4057 -99.9599 -94.9659 -0.7634 -1.6992 -0.4224

JOB |

Energies

Energy Value Units
SCF Done: -2974.33481861 Eh
Zero-point correction 0.036916 Eh
Thermal correction to Energy 0.048650 Eh
Thermal correction to Enthalpy 0.049594 Eh
Thermal correction to Gibbs Free Energy -0.002509 Eh
Sum of electronic and zero-point Energies -2974.297903 Eh
Sum of electronic and thermal Energies -2974.286169 Eh
Sum of electronic and thermal Enthalpies -2974.285225 Eh
Sum of electronic and thermal Free Energies -2974.337327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3782 -0.5172 1.0129 1.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2773 -100.3266 -94.8118 -1.1894 1.6063 0.0294

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