GENERAL INFO

Title: 000139376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 I 1 O 1
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: -165.630627437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5284 2.2895 0.0061 3.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4367 -39.8267 -40.0806 -0.8222 -0.0069 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -165.630597248 Eh
Zero-point correction 0.067370 Eh
Thermal correction to Energy 0.072204 Eh
Thermal correction to Enthalpy 0.073148 Eh
Thermal correction to Gibbs Free Energy 0.037697 Eh
Sum of electronic and zero-point Energies -165.563227 Eh
Sum of electronic and thermal Energies -165.558393 Eh
Sum of electronic and thermal Enthalpies -165.557449 Eh
Sum of electronic and thermal Free Energies -165.592900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6566 2.1395 0.0083 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3368 -39.8459 -40.0807 -3.4868 -0.0178 -0.0099

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