GENERAL INFO

Title: 000128713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 2 N 1 O 4
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: -2011.94763422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8196 -2.3694 -2.5567 3.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9022 -163.1176 -149.1644 5.8339 5.7198 -9.4014

JOB |

Energies

Energy Value Units
SCF Done: -2011.94765105 Eh
Zero-point correction 0.386109 Eh
Thermal correction to Energy 0.413164 Eh
Thermal correction to Enthalpy 0.414108 Eh
Thermal correction to Gibbs Free Energy 0.326221 Eh
Sum of electronic and zero-point Energies -2011.561542 Eh
Sum of electronic and thermal Energies -2011.534487 Eh
Sum of electronic and thermal Enthalpies -2011.533543 Eh
Sum of electronic and thermal Free Energies -2011.621430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0579 1.9333 -2.2031 3.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8941 -179.0540 -145.4106 11.7873 3.3868 3.2086

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