GENERAL INFO

Title: 000222788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14INO3
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: -604.383448717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8222 0.2041 2.5782 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1094 -87.3187 -98.4884 -0.1980 5.9155 -2.6755

JOB |

Energies

Energy Value Units
SCF Done: -604.383436487 Eh
Zero-point correction 0.215658 Eh
Thermal correction to Energy 0.231317 Eh
Thermal correction to Enthalpy 0.232261 Eh
Thermal correction to Gibbs Free Energy 0.167597 Eh
Sum of electronic and zero-point Energies -604.167779 Eh
Sum of electronic and thermal Energies -604.152119 Eh
Sum of electronic and thermal Enthalpies -604.151175 Eh
Sum of electronic and thermal Free Energies -604.215839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7147 0.8050 -2.4914 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7186 -89.3589 -96.7895 -4.6774 -8.2098 -0.7535

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