GENERAL INFO

Title: 000208654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 2 F 3 N 2 O 1
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: -2172.66520985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9633 -0.0290 -0.7475 6.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6177 -158.4875 -174.7677 5.7547 14.8415 -10.2134

JOB |

Energies

Energy Value Units
SCF Done: -2172.66519018 Eh
Zero-point correction 0.284191 Eh
Thermal correction to Energy 0.308774 Eh
Thermal correction to Enthalpy 0.309718 Eh
Thermal correction to Gibbs Free Energy 0.224244 Eh
Sum of electronic and zero-point Energies -2172.380999 Eh
Sum of electronic and thermal Energies -2172.356416 Eh
Sum of electronic and thermal Enthalpies -2172.355472 Eh
Sum of electronic and thermal Free Energies -2172.440946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9416 0.1376 0.8942 6.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0852 -156.4890 -177.6858 -3.9338 -14.7468 -8.4750

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