GENERAL INFO

Title: 000229047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl6N2O5
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: -3593.45494576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 -4.6850 4.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1667 -155.6081 -179.7091 20.3299 -0.0012 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -3593.45490934 Eh
Zero-point correction 0.195767 Eh
Thermal correction to Energy 0.220524 Eh
Thermal correction to Enthalpy 0.221468 Eh
Thermal correction to Gibbs Free Energy 0.135563 Eh
Sum of electronic and zero-point Energies -3593.259143 Eh
Sum of electronic and thermal Energies -3593.234385 Eh
Sum of electronic and thermal Enthalpies -3593.233441 Eh
Sum of electronic and thermal Free Energies -3593.319346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 4.6852 4.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6156 -152.1616 -182.9410 -19.3750 0.0045 -0.0050

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