GENERAL INFO

Title: 000121095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 F 1 N 2 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: -1591.25919051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9599 1.0299 0.6276 2.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6524 -166.5589 -155.3635 2.5693 24.6050 -0.4005

JOB |

Energies

Energy Value Units
SCF Done: -1591.25918643 Eh
Zero-point correction 0.337149 Eh
Thermal correction to Energy 0.360606 Eh
Thermal correction to Enthalpy 0.361551 Eh
Thermal correction to Gibbs Free Energy 0.280209 Eh
Sum of electronic and zero-point Energies -1590.922037 Eh
Sum of electronic and thermal Energies -1590.898580 Eh
Sum of electronic and thermal Enthalpies -1590.897636 Eh
Sum of electronic and thermal Free Energies -1590.978977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9539 0.1229 -1.2102 2.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9776 -155.1822 -163.5580 20.3711 -14.4420 -6.1238

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