GENERAL INFO

Title: 000238520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Cl6N2O4
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: -3442.15704199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1047 6.2172 -2.3957 6.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9696 -147.1454 -155.0989 0.8674 -0.5038 -2.2677

JOB |

Energies

Energy Value Units
SCF Done: -3442.15707187 Eh
Zero-point correction 0.183220 Eh
Thermal correction to Energy 0.205851 Eh
Thermal correction to Enthalpy 0.206795 Eh
Thermal correction to Gibbs Free Energy 0.128349 Eh
Sum of electronic and zero-point Energies -3441.973852 Eh
Sum of electronic and thermal Energies -3441.951221 Eh
Sum of electronic and thermal Enthalpies -3441.950277 Eh
Sum of electronic and thermal Free Energies -3442.028723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0445 6.6373 -0.6919 6.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0250 -144.6809 -155.6314 0.7091 -0.5164 -0.5787

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