GENERAL INFO

Title: 000206050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18ClNO2
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: -1436.83864890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5849 -1.2134 0.5578 1.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3819 -147.8052 -139.0014 -3.8348 0.3984 -0.9366

JOB |

Energies

Energy Value Units
SCF Done: -1436.83865340 Eh
Zero-point correction 0.325214 Eh
Thermal correction to Energy 0.348138 Eh
Thermal correction to Enthalpy 0.349082 Eh
Thermal correction to Gibbs Free Energy 0.268174 Eh
Sum of electronic and zero-point Energies -1436.513440 Eh
Sum of electronic and thermal Energies -1436.490515 Eh
Sum of electronic and thermal Enthalpies -1436.489571 Eh
Sum of electronic and thermal Free Energies -1436.570480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2814 1.3774 -0.3872 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0439 -145.0537 -139.5289 3.4290 1.0911 -2.3671

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