GENERAL INFO

Title: 000103540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1022.59872492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2485 1.0623 -3.0467 4.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6926 -88.2200 -78.5770 -5.8173 8.7947 4.9740

JOB |

Energies

Energy Value Units
SCF Done: -1022.59866408 Eh
Zero-point correction 0.196728 Eh
Thermal correction to Energy 0.209877 Eh
Thermal correction to Enthalpy 0.210821 Eh
Thermal correction to Gibbs Free Energy 0.154658 Eh
Sum of electronic and zero-point Energies -1022.401936 Eh
Sum of electronic and thermal Energies -1022.388787 Eh
Sum of electronic and thermal Enthalpies -1022.387843 Eh
Sum of electronic and thermal Free Energies -1022.444007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8603 2.1143 2.8841 4.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7137 -87.8239 -75.5661 7.2736 5.2509 -0.3203

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