GENERAL INFO

Title: 000031822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 I 3 N 1 O 3
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: -856.733256119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9217 0.2717 1.0696 4.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6996 -165.5984 -164.8891 10.9579 -0.5503 4.3828

JOB |

Energies

Energy Value Units
SCF Done: -856.733118527 Eh
Zero-point correction 0.271624 Eh
Thermal correction to Energy 0.296321 Eh
Thermal correction to Enthalpy 0.297265 Eh
Thermal correction to Gibbs Free Energy 0.211915 Eh
Sum of electronic and zero-point Energies -856.461494 Eh
Sum of electronic and thermal Energies -856.436798 Eh
Sum of electronic and thermal Enthalpies -856.435853 Eh
Sum of electronic and thermal Free Energies -856.521203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9370 -0.5616 0.8795 4.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3998 -162.6825 -168.0201 11.6988 4.4613 -2.9942

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