GENERAL INFO

Title: 000035551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 6 N 5 O 2
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: -3493.40228867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -2.3832 -0.0639 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9349 -164.3347 -161.3102 0.0896 -10.6091 0.3394

JOB |

Energies

Energy Value Units
SCF Done: -3493.40230875 Eh
Zero-point correction 0.184829 Eh
Thermal correction to Energy 0.207428 Eh
Thermal correction to Enthalpy 0.208372 Eh
Thermal correction to Gibbs Free Energy 0.128899 Eh
Sum of electronic and zero-point Energies -3493.217480 Eh
Sum of electronic and thermal Energies -3493.194881 Eh
Sum of electronic and thermal Enthalpies -3493.193937 Eh
Sum of electronic and thermal Free Energies -3493.273410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0271 2.3828 0.0687 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5992 -162.3127 -160.6433 -0.1248 10.5988 0.4180

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