GENERAL INFO

Title: 000222932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23Cl2N3O4
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: -2121.34565272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7239 -3.6374 0.7394 7.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3655 -170.2404 -179.0789 6.5312 -1.9652 1.4949

JOB |

Energies

Energy Value Units
SCF Done: -2121.34561573 Eh
Zero-point correction 0.394931 Eh
Thermal correction to Energy 0.424039 Eh
Thermal correction to Enthalpy 0.424983 Eh
Thermal correction to Gibbs Free Energy 0.330732 Eh
Sum of electronic and zero-point Energies -2120.950685 Eh
Sum of electronic and thermal Energies -2120.921577 Eh
Sum of electronic and thermal Enthalpies -2120.920633 Eh
Sum of electronic and thermal Free Energies -2121.014883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5728 1.2137 -0.4220 7.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0929 -173.7635 -177.0363 -1.1324 3.1012 3.3909

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