GENERAL INFO

Title: 000092107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 F 1 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: -752.618700763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1141 0.6193 2.3190 2.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1744 -42.9983 -40.9611 -1.0241 -4.2388 0.9818

JOB |

Energies

Energy Value Units
SCF Done: -752.618697571 Eh
Zero-point correction 0.089940 Eh
Thermal correction to Energy 0.096965 Eh
Thermal correction to Enthalpy 0.097909 Eh
Thermal correction to Gibbs Free Energy 0.058053 Eh
Sum of electronic and zero-point Energies -752.528757 Eh
Sum of electronic and thermal Energies -752.521732 Eh
Sum of electronic and thermal Enthalpies -752.520788 Eh
Sum of electronic and thermal Free Energies -752.560645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0540 -0.3504 2.3767 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9963 -43.2688 -41.1247 -0.7717 5.4262 -0.4413

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