GENERAL INFO

Title: 000254277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Cl2FN2O
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: -1939.80693983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7142 0.0820 0.1990 1.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7496 -160.8120 -157.9900 0.4729 -2.5898 3.8900

JOB |

Energies

Energy Value Units
SCF Done: -1939.80696940 Eh
Zero-point correction 0.360729 Eh
Thermal correction to Energy 0.385948 Eh
Thermal correction to Enthalpy 0.386892 Eh
Thermal correction to Gibbs Free Energy 0.301146 Eh
Sum of electronic and zero-point Energies -1939.446240 Eh
Sum of electronic and thermal Energies -1939.421021 Eh
Sum of electronic and thermal Enthalpies -1939.420077 Eh
Sum of electronic and thermal Free Energies -1939.505824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7015 0.2957 -0.0419 1.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4237 -157.1790 -161.4033 -0.0312 -0.0289 -3.6152

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