GENERAL INFO

Title: 000108026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 I 3 N 2 O 4
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -867.708370532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8186 -10.9519 -0.8678 11.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7976 -223.3200 -176.4585 4.1942 21.3234 2.5633

JOB |

Energies

Energy Value Units
SCF Done: -867.708294434 Eh
Zero-point correction 0.172629 Eh
Thermal correction to Energy 0.195591 Eh
Thermal correction to Enthalpy 0.196535 Eh
Thermal correction to Gibbs Free Energy 0.113730 Eh
Sum of electronic and zero-point Energies -867.535665 Eh
Sum of electronic and thermal Energies -867.512704 Eh
Sum of electronic and thermal Enthalpies -867.511760 Eh
Sum of electronic and thermal Free Energies -867.594564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9914 10.3265 0.9327 10.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8344 -221.3142 -177.8737 -4.2667 -20.0955 1.6749

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