GENERAL INFO

Title: 000247795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2FN3
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: -1841.43829440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1479 3.2546 -0.8327 3.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8626 -151.0549 -152.0345 -18.8911 3.1185 -5.6928

JOB |

Energies

Energy Value Units
SCF Done: -1841.43828992 Eh
Zero-point correction 0.317667 Eh
Thermal correction to Energy 0.340104 Eh
Thermal correction to Enthalpy 0.341048 Eh
Thermal correction to Gibbs Free Energy 0.261076 Eh
Sum of electronic and zero-point Energies -1841.120623 Eh
Sum of electronic and thermal Energies -1841.098186 Eh
Sum of electronic and thermal Enthalpies -1841.097242 Eh
Sum of electronic and thermal Free Energies -1841.177214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1322 -3.2308 -0.9558 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7869 -150.7479 -151.6757 -20.9673 -4.6040 5.7452

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