GENERAL INFO

Title: 000243608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10I2O2
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: -407.413653252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.2019 0.0000 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9305 -89.3847 -88.8773 0.0002 -1.1434 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -407.413635764 Eh
Zero-point correction 0.154228 Eh
Thermal correction to Energy 0.165292 Eh
Thermal correction to Enthalpy 0.166237 Eh
Thermal correction to Gibbs Free Energy 0.113258 Eh
Sum of electronic and zero-point Energies -407.259407 Eh
Sum of electronic and thermal Energies -407.248343 Eh
Sum of electronic and thermal Enthalpies -407.247399 Eh
Sum of electronic and thermal Free Energies -407.300378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2020 0.0000 0.0000 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2858 -96.0855 -89.7245 0.0001 0.0000 -2.7212

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