GENERAL INFO

Title: 000012983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10379
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: -638.226593585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5239 3.3343 -0.3284 3.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9488 -29.2947 -29.1439 1.4038 -1.5398 0.4660

JOB |

Energies

Energy Value Units
SCF Done: -638.226596539 Eh
Zero-point correction 0.058031 Eh
Thermal correction to Energy 0.062694 Eh
Thermal correction to Enthalpy 0.063638 Eh
Thermal correction to Gibbs Free Energy 0.029791 Eh
Sum of electronic and zero-point Energies -638.168566 Eh
Sum of electronic and thermal Energies -638.163903 Eh
Sum of electronic and thermal Enthalpies -638.162959 Eh
Sum of electronic and thermal Free Energies -638.196806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 3.2565 0.4595 3.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2155 -29.3090 -29.0175 -3.0994 -1.3170 -0.5437

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