GENERAL INFO

Title: 000222700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2Cl2F2
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: -1234.78696307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1916 0.6303 1.8711 1.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3591 -53.7993 -51.2622 -0.1512 2.6155 1.4516

JOB |

Energies

Energy Value Units
SCF Done: -1234.78696442 Eh
Zero-point correction 0.045308 Eh
Thermal correction to Energy 0.052822 Eh
Thermal correction to Enthalpy 0.053766 Eh
Thermal correction to Gibbs Free Energy 0.011586 Eh
Sum of electronic and zero-point Energies -1234.741656 Eh
Sum of electronic and thermal Energies -1234.734142 Eh
Sum of electronic and thermal Enthalpies -1234.733198 Eh
Sum of electronic and thermal Free Energies -1234.775379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 -0.3154 1.9472 1.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5087 -54.0286 -50.3432 0.0722 -1.7185 -0.8006

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