GENERAL INFO

Title: 000277518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl6N2O4
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: -3401.53849629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1484 -0.0730 0.6321 0.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6404 -162.5444 -152.4911 -2.5831 1.0949 -6.8179

JOB |

Energies

Energy Value Units
SCF Done: -3401.53850421 Eh
Zero-point correction 0.132121 Eh
Thermal correction to Energy 0.152321 Eh
Thermal correction to Enthalpy 0.153265 Eh
Thermal correction to Gibbs Free Energy 0.078991 Eh
Sum of electronic and zero-point Energies -3401.406383 Eh
Sum of electronic and thermal Energies -3401.386183 Eh
Sum of electronic and thermal Enthalpies -3401.385239 Eh
Sum of electronic and thermal Free Energies -3401.459514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1146 0.0170 0.6427 0.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1005 -163.2908 -150.7432 -4.6128 0.5968 -4.9473

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