GENERAL INFO

Title: 000150187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 4 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: -2154.76647940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3236 0.7228 -1.8014 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4461 -78.8117 -77.6950 0.2902 -1.0602 -0.4971

JOB |

Energies

Energy Value Units
SCF Done: -2154.76641808 Eh
Zero-point correction 0.048383 Eh
Thermal correction to Energy 0.058537 Eh
Thermal correction to Enthalpy 0.059481 Eh
Thermal correction to Gibbs Free Energy 0.010361 Eh
Sum of electronic and zero-point Energies -2154.718035 Eh
Sum of electronic and thermal Energies -2154.707881 Eh
Sum of electronic and thermal Enthalpies -2154.706937 Eh
Sum of electronic and thermal Free Energies -2154.756058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1519 1.9292 -0.3556 1.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2675 -78.1182 -78.9688 -2.1075 0.2456 -0.1668

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