GENERAL INFO

Title: 000207356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9I4NO4
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: -862.970250702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8529 0.6754 3.9840 4.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1198 -165.7510 -189.5529 2.4364 14.2475 -3.8391

JOB |

Energies

Energy Value Units
SCF Done: -862.970152193 Eh
Zero-point correction 0.190191 Eh
Thermal correction to Energy 0.212536 Eh
Thermal correction to Enthalpy 0.213480 Eh
Thermal correction to Gibbs Free Energy 0.132234 Eh
Sum of electronic and zero-point Energies -862.779961 Eh
Sum of electronic and thermal Energies -862.757616 Eh
Sum of electronic and thermal Enthalpies -862.756672 Eh
Sum of electronic and thermal Free Energies -862.837918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6091 -0.1758 4.0813 4.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3473 -165.5898 -190.5773 -1.3799 10.0381 3.6541

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