GENERAL INFO

Title: 000256814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162286
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: -1234.79150632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3750 -0.3762 -1.4858 1.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4739 -52.8836 -52.6576 2.0062 -3.2541 -1.6030

JOB |

Energies

Energy Value Units
SCF Done: -1234.79148954 Eh
Zero-point correction 0.045084 Eh
Thermal correction to Energy 0.052509 Eh
Thermal correction to Enthalpy 0.053453 Eh
Thermal correction to Gibbs Free Energy 0.011423 Eh
Sum of electronic and zero-point Energies -1234.746406 Eh
Sum of electronic and thermal Energies -1234.738981 Eh
Sum of electronic and thermal Enthalpies -1234.738036 Eh
Sum of electronic and thermal Free Energies -1234.780067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3298 -0.2208 -1.5275 1.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3258 -52.6879 -53.2312 2.4630 -3.8193 -1.1393

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