GENERAL INFO

Title: 000225984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Cl6N2O5
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: -3517.30305480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 5.2296 0.5832 5.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7164 -151.5690 -152.3179 1.4622 -14.6943 0.2136

JOB |

Energies

Energy Value Units
SCF Done: -3517.30299660 Eh
Zero-point correction 0.188389 Eh
Thermal correction to Energy 0.211981 Eh
Thermal correction to Enthalpy 0.212926 Eh
Thermal correction to Gibbs Free Energy 0.129490 Eh
Sum of electronic and zero-point Energies -3517.114607 Eh
Sum of electronic and thermal Energies -3517.091015 Eh
Sum of electronic and thermal Enthalpies -3517.090071 Eh
Sum of electronic and thermal Free Energies -3517.173507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0414 0.5518 -5.2329 5.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2947 -149.7630 -151.3928 -12.5643 -1.0786 0.0028

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