GENERAL INFO

Title: 000238344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl3F2O
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: -2192.73698811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6140 0.2404 0.8059 1.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7648 -142.8457 -127.4034 -2.5602 -0.5994 0.2285

JOB |

Energies

Energy Value Units
SCF Done: -2192.73696215 Eh
Zero-point correction 0.191600 Eh
Thermal correction to Energy 0.210036 Eh
Thermal correction to Enthalpy 0.210980 Eh
Thermal correction to Gibbs Free Energy 0.143195 Eh
Sum of electronic and zero-point Energies -2192.545362 Eh
Sum of electronic and thermal Energies -2192.526926 Eh
Sum of electronic and thermal Enthalpies -2192.525982 Eh
Sum of electronic and thermal Free Energies -2192.593767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5495 -0.0437 0.9533 1.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6822 -142.1973 -128.1829 -2.1069 2.4897 3.1004

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