GENERAL INFO

Title: 000045502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 3 N 1 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: -2359.10381231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9826 2.0306 0.5024 5.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3838 -160.7501 -177.9173 6.1306 2.1121 -0.4002

JOB |

Energies

Energy Value Units
SCF Done: -2359.10381035 Eh
Zero-point correction 0.374172 Eh
Thermal correction to Energy 0.400716 Eh
Thermal correction to Enthalpy 0.401660 Eh
Thermal correction to Gibbs Free Energy 0.313762 Eh
Sum of electronic and zero-point Energies -2358.729638 Eh
Sum of electronic and thermal Energies -2358.703095 Eh
Sum of electronic and thermal Enthalpies -2358.702151 Eh
Sum of electronic and thermal Free Energies -2358.790049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9846 2.0251 0.5047 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6721 -160.4013 -177.9164 4.3200 1.8087 -0.2129

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