GENERAL INFO

Title: 000183581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 2 F 1 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: -1975.45465341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0524 4.5419 -0.6119 4.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6778 -161.7821 -160.3907 3.4102 0.0723 2.8863

JOB |

Energies

Energy Value Units
SCF Done: -1975.45462979 Eh
Zero-point correction 0.323573 Eh
Thermal correction to Energy 0.346596 Eh
Thermal correction to Enthalpy 0.347540 Eh
Thermal correction to Gibbs Free Energy 0.266587 Eh
Sum of electronic and zero-point Energies -1975.131057 Eh
Sum of electronic and thermal Energies -1975.108034 Eh
Sum of electronic and thermal Enthalpies -1975.107090 Eh
Sum of electronic and thermal Free Energies -1975.188043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2609 4.3027 0.9524 4.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5512 -162.3407 -158.2655 1.4024 2.3549 2.1270

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