GENERAL INFO

Title: 000183597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1592.42712484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1171 2.8699 1.7080 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6071 -160.2013 -159.3071 -4.2016 -0.5248 3.5596

JOB |

Energies

Energy Value Units
SCF Done: -1592.42712307 Eh
Zero-point correction 0.360804 Eh
Thermal correction to Energy 0.383590 Eh
Thermal correction to Enthalpy 0.384535 Eh
Thermal correction to Gibbs Free Energy 0.305845 Eh
Sum of electronic and zero-point Energies -1592.066319 Eh
Sum of electronic and thermal Energies -1592.043533 Eh
Sum of electronic and thermal Enthalpies -1592.042588 Eh
Sum of electronic and thermal Free Energies -1592.121278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2922 1.3769 -0.7392 4.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9983 -151.2361 -160.8309 7.2685 1.0410 -4.0789

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