GENERAL INFO

Title: 000002140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.227594334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3138 1.1175 4.6199 4.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9297 -150.3421 -167.3055 -4.2257 -2.1660 20.3131

JOB |

Energies

Energy Value Units
SCF Done: -868.227583138 Eh
Zero-point correction 0.185309 Eh
Thermal correction to Energy 0.208174 Eh
Thermal correction to Enthalpy 0.209118 Eh
Thermal correction to Gibbs Free Energy 0.126746 Eh
Sum of electronic and zero-point Energies -868.042274 Eh
Sum of electronic and thermal Energies -868.019410 Eh
Sum of electronic and thermal Enthalpies -868.018465 Eh
Sum of electronic and thermal Free Energies -868.100837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5790 1.5266 -4.4156 4.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3577 -141.6317 -175.5881 7.1437 2.4156 -16.5518

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