GENERAL INFO

Title: 000136396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 I 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: -140.598941071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6527 -2.5484 0.0904 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0425 -60.6771 -60.5071 -2.6366 -0.1464 -0.0751

JOB |

Energies

Energy Value Units
SCF Done: -140.598916975 Eh
Zero-point correction 0.082483 Eh
Thermal correction to Energy 0.089381 Eh
Thermal correction to Enthalpy 0.090325 Eh
Thermal correction to Gibbs Free Energy 0.047669 Eh
Sum of electronic and zero-point Energies -140.516434 Eh
Sum of electronic and thermal Energies -140.509536 Eh
Sum of electronic and thermal Enthalpies -140.508592 Eh
Sum of electronic and thermal Free Energies -140.551248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 3.0142 0.0994 3.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4526 -54.1404 -60.5090 -1.8290 -0.2589 0.0928

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