GENERAL INFO

Title: 000293471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2F12N
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: -2709.89829654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4655 -3.3044 2.9073 5.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0900 -173.4476 -177.4070 5.5357 0.1087 2.0153

JOB |

Energies

Energy Value Units
SCF Done: -2709.89826459 Eh
Zero-point correction 0.218274 Eh
Thermal correction to Energy 0.246574 Eh
Thermal correction to Enthalpy 0.247518 Eh
Thermal correction to Gibbs Free Energy 0.156090 Eh
Sum of electronic and zero-point Energies -2709.679991 Eh
Sum of electronic and thermal Energies -2709.651691 Eh
Sum of electronic and thermal Enthalpies -2709.650746 Eh
Sum of electronic and thermal Free Energies -2709.742175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4906 3.0590 -3.1440 5.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7859 -173.3579 -177.0508 -6.8925 -0.9329 0.9842

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