GENERAL INFO

Title: 000293454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClF6N
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: -1612.72025087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2200 2.5932 -0.0880 4.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9306 -119.7675 -128.1786 -1.9025 3.9937 4.4080

JOB |

Energies

Energy Value Units
SCF Done: -1612.72014780 Eh
Zero-point correction 0.185134 Eh
Thermal correction to Energy 0.203509 Eh
Thermal correction to Enthalpy 0.204453 Eh
Thermal correction to Gibbs Free Energy 0.136845 Eh
Sum of electronic and zero-point Energies -1612.535014 Eh
Sum of electronic and thermal Energies -1612.516639 Eh
Sum of electronic and thermal Enthalpies -1612.515695 Eh
Sum of electronic and thermal Free Energies -1612.583303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1419 2.6488 -0.6101 4.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0802 -118.7742 -129.4788 -0.4378 3.7758 2.2284

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