GENERAL INFO

Title: 000269716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Cl6N2O2
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: -3753.25105618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 -2.3321 -0.2491 2.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5949 -218.3358 -209.7584 -7.4684 -1.3750 0.6261

JOB |

Energies

Energy Value Units
SCF Done: -3753.25093158 Eh
Zero-point correction 0.335812 Eh
Thermal correction to Energy 0.364037 Eh
Thermal correction to Enthalpy 0.364981 Eh
Thermal correction to Gibbs Free Energy 0.272119 Eh
Sum of electronic and zero-point Energies -3752.915120 Eh
Sum of electronic and thermal Energies -3752.886895 Eh
Sum of electronic and thermal Enthalpies -3752.885951 Eh
Sum of electronic and thermal Free Energies -3752.978812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1011 2.2823 -0.5804 2.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3288 -217.3932 -209.8388 -8.4904 3.1701 0.5339

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