GENERAL INFO

Title: 000253244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2FNO
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: -1575.30839768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3353 2.3939 0.8375 5.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7223 -117.7253 -105.6929 10.4523 3.0899 0.7869

JOB |

Energies

Energy Value Units
SCF Done: -1575.30839098 Eh
Zero-point correction 0.210090 Eh
Thermal correction to Energy 0.226437 Eh
Thermal correction to Enthalpy 0.227381 Eh
Thermal correction to Gibbs Free Energy 0.163097 Eh
Sum of electronic and zero-point Energies -1575.098301 Eh
Sum of electronic and thermal Energies -1575.081954 Eh
Sum of electronic and thermal Enthalpies -1575.081010 Eh
Sum of electronic and thermal Free Energies -1575.145294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4123 -2.1948 0.8877 5.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3325 -116.6332 -105.7138 10.2661 -3.8365 -0.8237

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