GENERAL INFO

Title: 000273760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl3F3NO3
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: -2456.93875683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5766 -1.9762 0.0187 4.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8903 -162.4133 -147.3170 -8.5195 -4.5587 2.1868

JOB |

Energies

Energy Value Units
SCF Done: -2456.93870466 Eh
Zero-point correction 0.156577 Eh
Thermal correction to Energy 0.177374 Eh
Thermal correction to Enthalpy 0.178318 Eh
Thermal correction to Gibbs Free Energy 0.103012 Eh
Sum of electronic and zero-point Energies -2456.782128 Eh
Sum of electronic and thermal Energies -2456.761330 Eh
Sum of electronic and thermal Enthalpies -2456.760386 Eh
Sum of electronic and thermal Free Energies -2456.835692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7618 -1.4453 0.2873 4.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0488 -164.2149 -147.1587 9.2261 -1.1868 -3.4448

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