GENERAL INFO

Title: 000229048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl6N2O5
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: -3750.46033377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2118 0.0648 4.3638 4.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5903 -193.6523 -200.1488 20.7196 -0.3788 -0.2685

JOB |

Energies

Energy Value Units
SCF Done: -3750.46026958 Eh
Zero-point correction 0.308748 Eh
Thermal correction to Energy 0.339336 Eh
Thermal correction to Enthalpy 0.340280 Eh
Thermal correction to Gibbs Free Energy 0.240269 Eh
Sum of electronic and zero-point Energies -3750.151522 Eh
Sum of electronic and thermal Energies -3750.120933 Eh
Sum of electronic and thermal Enthalpies -3750.119989 Eh
Sum of electronic and thermal Free Energies -3750.220001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0803 0.0993 4.3672 4.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2266 -179.9998 -207.2457 20.5341 0.0370 0.2381

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