GENERAL INFO

Title: 000252273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl2FN2O
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: -1900.54915165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3568 0.0013 0.1008 1.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2961 -143.2337 -165.1607 -1.3080 -0.5381 5.7192

JOB |

Energies

Energy Value Units
SCF Done: -1900.54914690 Eh
Zero-point correction 0.332492 Eh
Thermal correction to Energy 0.356414 Eh
Thermal correction to Enthalpy 0.357358 Eh
Thermal correction to Gibbs Free Energy 0.274484 Eh
Sum of electronic and zero-point Energies -1900.216655 Eh
Sum of electronic and thermal Energies -1900.192733 Eh
Sum of electronic and thermal Enthalpies -1900.191789 Eh
Sum of electronic and thermal Free Energies -1900.274663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3537 -0.0589 -0.1031 1.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3848 -157.7772 -150.5952 0.3227 -0.1797 -11.8445

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