GENERAL INFO

Title: 000254623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Cl2FN2
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: -1864.66865516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9088 0.0851 0.0281 0.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8165 -161.5367 -149.8827 -3.2872 -9.1475 0.8227

JOB |

Energies

Energy Value Units
SCF Done: -1864.66862073 Eh
Zero-point correction 0.356441 Eh
Thermal correction to Energy 0.380554 Eh
Thermal correction to Enthalpy 0.381498 Eh
Thermal correction to Gibbs Free Energy 0.297362 Eh
Sum of electronic and zero-point Energies -1864.312180 Eh
Sum of electronic and thermal Energies -1864.288067 Eh
Sum of electronic and thermal Enthalpies -1864.287123 Eh
Sum of electronic and thermal Free Energies -1864.371259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9023 0.1061 0.0914 0.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4060 -152.9527 -155.3562 4.1151 2.2776 6.9991

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