GENERAL INFO

Title: 000150183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -677.486738504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4973 1.2115 0.9709 2.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3953 -39.4491 -35.5177 0.6625 -0.5866 -0.7487

JOB |

Energies

Energy Value Units
SCF Done: -677.486754705 Eh
Zero-point correction 0.085518 Eh
Thermal correction to Energy 0.091642 Eh
Thermal correction to Enthalpy 0.092586 Eh
Thermal correction to Gibbs Free Energy 0.055362 Eh
Sum of electronic and zero-point Energies -677.401236 Eh
Sum of electronic and thermal Energies -677.395113 Eh
Sum of electronic and thermal Enthalpies -677.394169 Eh
Sum of electronic and thermal Free Energies -677.431393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3213 -1.5386 0.9437 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0177 -39.5258 -35.4865 0.9824 0.1608 0.8307

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