GENERAL INFO

Title: 000101672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 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: -776.647414136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9464 -2.6024 2.5990 4.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3451 -42.4432 -41.2800 -0.4264 0.1965 -1.7220

JOB |

Energies

Energy Value Units
SCF Done: -776.647436251 Eh
Zero-point correction 0.077682 Eh
Thermal correction to Energy 0.084433 Eh
Thermal correction to Enthalpy 0.085377 Eh
Thermal correction to Gibbs Free Energy 0.046307 Eh
Sum of electronic and zero-point Energies -776.569754 Eh
Sum of electronic and thermal Energies -776.563003 Eh
Sum of electronic and thermal Enthalpies -776.562059 Eh
Sum of electronic and thermal Free Energies -776.601130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6445 3.4345 -2.2591 4.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6952 -40.7610 -41.6120 -0.8798 1.0808 -2.2438

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