GENERAL INFO

Title: 000004116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 2 F 2 O 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: -1311.15382976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7943 -0.7528 1.2247 3.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0402 -63.3214 -59.5462 1.3098 1.9205 0.2447

JOB |

Energies

Energy Value Units
SCF Done: -1311.15383375 Eh
Zero-point correction 0.071104 Eh
Thermal correction to Energy 0.080367 Eh
Thermal correction to Enthalpy 0.081311 Eh
Thermal correction to Gibbs Free Energy 0.035345 Eh
Sum of electronic and zero-point Energies -1311.082730 Eh
Sum of electronic and thermal Energies -1311.073467 Eh
Sum of electronic and thermal Enthalpies -1311.072523 Eh
Sum of electronic and thermal Free Energies -1311.118488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7586 0.7527 -1.3029 3.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8836 -63.3400 -59.5770 -1.6925 -1.1579 0.4361

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