GENERAL INFO

Title: 000145600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 2 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: -1002.82128178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2356 -0.3380 -0.0071 2.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2204 -73.5283 -68.1057 1.3002 0.0193 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1002.82127981 Eh
Zero-point correction 0.081888 Eh
Thermal correction to Energy 0.091240 Eh
Thermal correction to Enthalpy 0.092184 Eh
Thermal correction to Gibbs Free Energy 0.045858 Eh
Sum of electronic and zero-point Energies -1002.739391 Eh
Sum of electronic and thermal Energies -1002.730040 Eh
Sum of electronic and thermal Enthalpies -1002.729096 Eh
Sum of electronic and thermal Free Energies -1002.775422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1559 0.6821 0.0064 2.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3490 -74.1393 -68.1067 -1.7791 -0.0125 -0.0081

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