GENERAL INFO

Title: 000215454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23Cl2NO
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: -1824.59340931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7698 -0.5738 -0.4453 1.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3564 -145.3533 -155.6869 -9.0495 -1.2650 -0.2371

JOB |

Energies

Energy Value Units
SCF Done: -1824.59333955 Eh
Zero-point correction 0.380886 Eh
Thermal correction to Energy 0.403446 Eh
Thermal correction to Enthalpy 0.404391 Eh
Thermal correction to Gibbs Free Energy 0.328009 Eh
Sum of electronic and zero-point Energies -1824.212454 Eh
Sum of electronic and thermal Energies -1824.189893 Eh
Sum of electronic and thermal Enthalpies -1824.188949 Eh
Sum of electronic and thermal Free Energies -1824.265330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7606 -0.5690 0.4651 1.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5074 -146.4449 -155.4507 8.9215 -2.6408 -1.0842

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