GENERAL INFO

Title: 000278930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23Cl2FN2O
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: -1979.10390804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4764 4.1126 -2.0570 4.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4786 -176.6813 -169.1291 -20.5690 5.6629 -3.3052

JOB |

Energies

Energy Value Units
SCF Done: -1979.10376683 Eh
Zero-point correction 0.390721 Eh
Thermal correction to Energy 0.416130 Eh
Thermal correction to Enthalpy 0.417074 Eh
Thermal correction to Gibbs Free Energy 0.329173 Eh
Sum of electronic and zero-point Energies -1978.713046 Eh
Sum of electronic and thermal Energies -1978.687637 Eh
Sum of electronic and thermal Enthalpies -1978.686693 Eh
Sum of electronic and thermal Free Energies -1978.774594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4838 -4.3469 1.4967 4.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4991 -174.2118 -170.1650 24.1147 -4.8674 -4.0118

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