GENERAL INFO

Title: 000068026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 1 F 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -636.995042612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 -0.2473 0.0000 0.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5502 -25.8238 -30.7299 -1.2096 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -636.995044823 Eh
Zero-point correction 0.033995 Eh
Thermal correction to Energy 0.038391 Eh
Thermal correction to Enthalpy 0.039335 Eh
Thermal correction to Gibbs Free Energy 0.006634 Eh
Sum of electronic and zero-point Energies -636.961049 Eh
Sum of electronic and thermal Energies -636.956654 Eh
Sum of electronic and thermal Enthalpies -636.955710 Eh
Sum of electronic and thermal Free Energies -636.988411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2090 -0.2501 0.0000 0.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6973 -25.8792 -30.7299 -1.4426 0.0000 0.0000

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