GENERAL INFO

Title: 000240375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2FN
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: -1809.43103958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4867 -0.0051 0.0120 2.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2424 -159.3411 -146.8862 -4.5536 -2.1300 -1.1795

JOB |

Energies

Energy Value Units
SCF Done: -1809.43096196 Eh
Zero-point correction 0.341826 Eh
Thermal correction to Energy 0.363927 Eh
Thermal correction to Enthalpy 0.364872 Eh
Thermal correction to Gibbs Free Energy 0.288003 Eh
Sum of electronic and zero-point Energies -1809.089136 Eh
Sum of electronic and thermal Energies -1809.067035 Eh
Sum of electronic and thermal Enthalpies -1809.066090 Eh
Sum of electronic and thermal Free Energies -1809.142959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4860 0.0546 -0.0111 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9514 -159.1444 -146.8966 -4.3974 -1.5059 1.0722

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