GENERAL INFO

Title: 000245134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl2FN2
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: -1825.42554279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8855 0.5239 1.6140 4.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2203 -160.2520 -129.8119 -0.7187 0.0313 6.4611

JOB |

Energies

Energy Value Units
SCF Done: -1825.42553182 Eh
Zero-point correction 0.328665 Eh
Thermal correction to Energy 0.351263 Eh
Thermal correction to Enthalpy 0.352207 Eh
Thermal correction to Gibbs Free Energy 0.272985 Eh
Sum of electronic and zero-point Energies -1825.096867 Eh
Sum of electronic and thermal Energies -1825.074269 Eh
Sum of electronic and thermal Enthalpies -1825.073325 Eh
Sum of electronic and thermal Free Energies -1825.152547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8739 -1.2363 1.1990 4.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8649 -147.6224 -142.3444 -1.5354 0.8219 -16.3568

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