GENERAL INFO

Title: 000076396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -203.713459628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0511 2.6162 -1.3291 2.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4975 -47.2108 -42.1815 -4.1949 0.3646 0.5485

JOB |

Energies

Energy Value Units
SCF Done: -203.713466156 Eh
Zero-point correction 0.072972 Eh
Thermal correction to Energy 0.079359 Eh
Thermal correction to Enthalpy 0.080304 Eh
Thermal correction to Gibbs Free Energy 0.040305 Eh
Sum of electronic and zero-point Energies -203.640494 Eh
Sum of electronic and thermal Energies -203.634107 Eh
Sum of electronic and thermal Enthalpies -203.633163 Eh
Sum of electronic and thermal Free Energies -203.673161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 2.0616 2.0889 2.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7815 -45.8704 -43.5605 5.8952 5.1907 -2.3772

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