GENERAL INFO

Title: 000296668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12I2O
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: -409.598996180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 -3.1116 3.1123 4.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7451 -93.4388 -97.6076 -1.6065 4.1833 1.4102

JOB |

Energies

Energy Value Units
SCF Done: -409.598988954 Eh
Zero-point correction 0.186620 Eh
Thermal correction to Energy 0.197438 Eh
Thermal correction to Enthalpy 0.198382 Eh
Thermal correction to Gibbs Free Energy 0.146598 Eh
Sum of electronic and zero-point Energies -409.412369 Eh
Sum of electronic and thermal Energies -409.401551 Eh
Sum of electronic and thermal Enthalpies -409.400607 Eh
Sum of electronic and thermal Free Energies -409.452391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1429 3.6057 2.8522 4.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4384 -88.0644 -95.3122 -0.7962 -2.6956 1.4226

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