GENERAL INFO

Title: 000068988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 I 3 O 2
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: -261.243479511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7537 1.2282 -0.0052 1.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5714 -84.7875 -80.2041 -5.1630 0.0330 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -261.243567309 Eh
Zero-point correction 0.028587 Eh
Thermal correction to Energy 0.037603 Eh
Thermal correction to Enthalpy 0.038547 Eh
Thermal correction to Gibbs Free Energy -0.010876 Eh
Sum of electronic and zero-point Energies -261.214981 Eh
Sum of electronic and thermal Energies -261.205964 Eh
Sum of electronic and thermal Enthalpies -261.205020 Eh
Sum of electronic and thermal Free Energies -261.254443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3351 -0.0040 0.5404 1.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7167 -80.2042 -78.4971 0.0352 7.2747 -0.0152

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