GENERAL INFO

Title: 000092127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 I 1 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: -280.042018534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9933 2.8268 0.7658 4.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6253 -50.7955 -52.3557 0.9389 2.7477 1.6749

JOB |

Energies

Energy Value Units
SCF Done: -280.042006482 Eh
Zero-point correction 0.100452 Eh
Thermal correction to Energy 0.108218 Eh
Thermal correction to Enthalpy 0.109162 Eh
Thermal correction to Gibbs Free Energy 0.066306 Eh
Sum of electronic and zero-point Energies -279.941555 Eh
Sum of electronic and thermal Energies -279.933788 Eh
Sum of electronic and thermal Enthalpies -279.932844 Eh
Sum of electronic and thermal Free Energies -279.975700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0082 -2.8927 0.3044 4.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8345 -50.6633 -52.8755 5.2954 -3.0838 -1.7857

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