GENERAL INFO

Title: 000267300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClF
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: -754.752027683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8520 0.5673 -1.0614 3.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5994 -49.6144 -47.4114 0.8208 -1.3401 0.5014

JOB |

Energies

Energy Value Units
SCF Done: -754.752002771 Eh
Zero-point correction 0.117204 Eh
Thermal correction to Energy 0.125366 Eh
Thermal correction to Enthalpy 0.126310 Eh
Thermal correction to Gibbs Free Energy 0.084819 Eh
Sum of electronic and zero-point Energies -754.634799 Eh
Sum of electronic and thermal Energies -754.626637 Eh
Sum of electronic and thermal Enthalpies -754.625693 Eh
Sum of electronic and thermal Free Energies -754.667184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6171 1.2908 1.0332 3.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6283 -50.3066 -47.3415 -1.0335 -0.6841 -0.9783

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