GENERAL INFO

Title: 000271105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172305
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: -407.417229398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5098 2.6090 -0.6164 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9328 -87.9237 -91.6094 -3.6593 1.0046 1.9012

JOB |

Energies

Energy Value Units
SCF Done: -407.417141470 Eh
Zero-point correction 0.154501 Eh
Thermal correction to Energy 0.165559 Eh
Thermal correction to Enthalpy 0.166503 Eh
Thermal correction to Gibbs Free Energy 0.112724 Eh
Sum of electronic and zero-point Energies -407.262641 Eh
Sum of electronic and thermal Energies -407.251583 Eh
Sum of electronic and thermal Enthalpies -407.250639 Eh
Sum of electronic and thermal Free Energies -407.304417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 2.6149 -0.7818 2.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2414 -83.7209 -92.0667 -5.3748 1.7747 1.5114

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