GENERAL INFO

Title: 000277282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl3F3N2O
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: -2401.31648947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3788 0.8652 0.0071 0.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1962 -145.6610 -157.0585 -7.4574 -0.0533 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -2401.31652068 Eh
Zero-point correction 0.195725 Eh
Thermal correction to Energy 0.216049 Eh
Thermal correction to Enthalpy 0.216993 Eh
Thermal correction to Gibbs Free Energy 0.143671 Eh
Sum of electronic and zero-point Energies -2401.120796 Eh
Sum of electronic and thermal Energies -2401.100472 Eh
Sum of electronic and thermal Enthalpies -2401.099528 Eh
Sum of electronic and thermal Free Energies -2401.172850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3592 -0.8737 -0.0088 0.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3231 -145.6219 -157.0593 8.9269 0.0660 -0.0021

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