GENERAL INFO

Title: 000282611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2F3N
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: -1811.46687913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7425 3.1800 -0.6480 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8735 -123.5422 -130.1966 -12.3723 0.4229 -2.6161

JOB |

Energies

Energy Value Units
SCF Done: -1811.46691756 Eh
Zero-point correction 0.182753 Eh
Thermal correction to Energy 0.200517 Eh
Thermal correction to Enthalpy 0.201461 Eh
Thermal correction to Gibbs Free Energy 0.133112 Eh
Sum of electronic and zero-point Energies -1811.284164 Eh
Sum of electronic and thermal Energies -1811.266401 Eh
Sum of electronic and thermal Enthalpies -1811.265456 Eh
Sum of electronic and thermal Free Energies -1811.333806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6753 -3.0941 -1.0907 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6101 -121.3713 -131.4619 11.9527 6.5492 1.1411

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