GENERAL INFO

Title: 000161849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 2 F 1 N 3 O 2
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: -2145.16567697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3580 -2.7088 -0.1931 4.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8156 -215.4910 -184.4539 23.1142 -0.7442 -2.8079

JOB |

Energies

Energy Value Units
SCF Done: -2145.16565237 Eh
Zero-point correction 0.372670 Eh
Thermal correction to Energy 0.399143 Eh
Thermal correction to Enthalpy 0.400087 Eh
Thermal correction to Gibbs Free Energy 0.310299 Eh
Sum of electronic and zero-point Energies -2144.792983 Eh
Sum of electronic and thermal Energies -2144.766510 Eh
Sum of electronic and thermal Enthalpies -2144.765565 Eh
Sum of electronic and thermal Free Energies -2144.855353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5069 2.4882 -0.3982 4.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8559 -218.0057 -184.8101 24.5798 0.3596 3.8096

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