GENERAL INFO

Title: 000211793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClF3N2
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: -1407.39021983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6385 2.2084 -1.4182 5.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5872 -116.7738 -122.3894 9.7941 -6.2311 3.1139

JOB |

Energies

Energy Value Units
SCF Done: -1407.39019746 Eh
Zero-point correction 0.209738 Eh
Thermal correction to Energy 0.227386 Eh
Thermal correction to Enthalpy 0.228330 Eh
Thermal correction to Gibbs Free Energy 0.160368 Eh
Sum of electronic and zero-point Energies -1407.180459 Eh
Sum of electronic and thermal Energies -1407.162811 Eh
Sum of electronic and thermal Enthalpies -1407.161867 Eh
Sum of electronic and thermal Free Energies -1407.229829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5051 2.1458 -1.8715 5.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8874 -116.2702 -123.4982 6.5855 -10.0836 1.4646

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