GENERAL INFO

Title: 000038399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 2 N 3 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: -1969.87626602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0597 0.5328 1.1377 5.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7108 -161.5051 -169.7475 13.8568 14.8284 -9.0519

JOB |

Energies

Energy Value Units
SCF Done: -1969.87625047 Eh
Zero-point correction 0.367005 Eh
Thermal correction to Energy 0.392541 Eh
Thermal correction to Enthalpy 0.393485 Eh
Thermal correction to Gibbs Free Energy 0.306346 Eh
Sum of electronic and zero-point Energies -1969.509246 Eh
Sum of electronic and thermal Energies -1969.483710 Eh
Sum of electronic and thermal Enthalpies -1969.482766 Eh
Sum of electronic and thermal Free Energies -1969.569904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0490 -0.2909 -1.2679 5.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0135 -162.9013 -168.5520 -13.9192 -14.5225 -9.3212

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