GENERAL INFO

Title: 000269899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20Cl3NO10
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: -2806.94249622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9842 0.2591 -4.3181 5.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4559 -173.5667 -195.0827 -10.5660 -1.4574 0.3100

JOB |

Energies

Energy Value Units
SCF Done: -2806.94253497 Eh
Zero-point correction 0.357059 Eh
Thermal correction to Energy 0.391234 Eh
Thermal correction to Enthalpy 0.392178 Eh
Thermal correction to Gibbs Free Energy 0.283433 Eh
Sum of electronic and zero-point Energies -2806.585476 Eh
Sum of electronic and thermal Energies -2806.551301 Eh
Sum of electronic and thermal Enthalpies -2806.550357 Eh
Sum of electronic and thermal Free Energies -2806.659102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2873 -0.0562 2.5720 5.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0414 -180.3258 -193.2786 16.5858 3.6670 -8.1678

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