GENERAL INFO

Title: 000009630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 3 F 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: -1656.13399544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 -0.6398 1.6304 1.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5472 -61.1838 -58.8816 1.1294 0.4335 -0.5505

JOB |

Energies

Energy Value Units
SCF Done: -1656.13400779 Eh
Zero-point correction 0.030173 Eh
Thermal correction to Energy 0.037756 Eh
Thermal correction to Enthalpy 0.038700 Eh
Thermal correction to Gibbs Free Energy -0.003578 Eh
Sum of electronic and zero-point Energies -1656.103835 Eh
Sum of electronic and thermal Energies -1656.096252 Eh
Sum of electronic and thermal Enthalpies -1656.095308 Eh
Sum of electronic and thermal Free Energies -1656.137586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0905 0.6686 -1.6552 1.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9278 -62.1334 -59.0245 -1.1559 0.0259 -0.1582

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