GENERAL INFO

Title: 000015373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -638.234891644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7881 1.8410 1.1684 2.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7608 -32.2106 -29.0130 1.7573 0.1954 -0.5801

JOB |

Energies

Energy Value Units
SCF Done: -638.234924164 Eh
Zero-point correction 0.057431 Eh
Thermal correction to Energy 0.062162 Eh
Thermal correction to Enthalpy 0.063106 Eh
Thermal correction to Gibbs Free Energy 0.029517 Eh
Sum of electronic and zero-point Energies -638.177493 Eh
Sum of electronic and thermal Energies -638.172762 Eh
Sum of electronic and thermal Enthalpies -638.171818 Eh
Sum of electronic and thermal Free Energies -638.205407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6208 -1.9900 1.1681 2.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0948 -31.9968 -29.0069 2.3006 -0.7451 0.6601

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