GENERAL INFO

Title: 000092489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 1 F 7 O 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: -1385.56405629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2706 -0.3921 -0.5838 0.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0349 -79.0437 -78.2889 0.3399 -2.0557 2.1947

JOB |

Energies

Energy Value Units
SCF Done: -1385.56403396 Eh
Zero-point correction 0.043686 Eh
Thermal correction to Energy 0.056706 Eh
Thermal correction to Enthalpy 0.057650 Eh
Thermal correction to Gibbs Free Energy 0.001531 Eh
Sum of electronic and zero-point Energies -1385.520348 Eh
Sum of electronic and thermal Energies -1385.507328 Eh
Sum of electronic and thermal Enthalpies -1385.506383 Eh
Sum of electronic and thermal Free Energies -1385.562503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1558 0.4356 -0.5944 0.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4396 -80.2209 -77.7698 2.0861 -0.5581 -1.5335

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