GENERAL INFO

Title: 000266475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2F3N2O
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: -1941.93911811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3556 0.5652 -0.0017 3.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3466 -132.6534 -145.4332 -0.3948 0.0064 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -1941.93914833 Eh
Zero-point correction 0.205169 Eh
Thermal correction to Energy 0.225107 Eh
Thermal correction to Enthalpy 0.226051 Eh
Thermal correction to Gibbs Free Energy 0.153317 Eh
Sum of electronic and zero-point Energies -1941.733979 Eh
Sum of electronic and thermal Energies -1941.714042 Eh
Sum of electronic and thermal Enthalpies -1941.713098 Eh
Sum of electronic and thermal Free Energies -1941.785832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3831 0.3568 -0.0012 3.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7680 -132.9191 -145.4343 -2.7742 0.0034 -0.0036

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