GENERAL INFO

Title: 000033277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 2 N 7
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: -1807.52763682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0611 -5.7072 -5.4284 8.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5892 -145.7744 -144.3808 26.9252 26.3931 11.3897

JOB |

Energies

Energy Value Units
SCF Done: -1807.52763039 Eh
Zero-point correction 0.300309 Eh
Thermal correction to Energy 0.322119 Eh
Thermal correction to Enthalpy 0.323063 Eh
Thermal correction to Gibbs Free Energy 0.245309 Eh
Sum of electronic and zero-point Energies -1807.227322 Eh
Sum of electronic and thermal Energies -1807.205512 Eh
Sum of electronic and thermal Enthalpies -1807.204567 Eh
Sum of electronic and thermal Free Energies -1807.282322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2989 -5.8841 -5.1368 8.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0676 -144.5484 -147.2862 32.3795 27.6873 10.4061

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