GENERAL INFO

Title: 000246428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24Cl4N4O2
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: -2870.28414535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 -5.9068 0.8984 6.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2182 -215.9749 -187.6364 1.0632 -1.0451 -5.0873

JOB |

Energies

Energy Value Units
SCF Done: -2870.28409798 Eh
Zero-point correction 0.399817 Eh
Thermal correction to Energy 0.429404 Eh
Thermal correction to Enthalpy 0.430348 Eh
Thermal correction to Gibbs Free Energy 0.332354 Eh
Sum of electronic and zero-point Energies -2869.884281 Eh
Sum of electronic and thermal Energies -2869.854694 Eh
Sum of electronic and thermal Enthalpies -2869.853750 Eh
Sum of electronic and thermal Free Energies -2869.951744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6867 -5.8258 -1.3001 6.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1914 -213.2793 -187.1886 -1.0702 -1.0608 3.3328

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