GENERAL INFO

Title: 000181161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 I 3 O 3
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: -489.815023715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -0.0008 0.0001 0.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7406 -103.6917 -116.4493 -0.0013 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -489.815021651 Eh
Zero-point correction 0.078619 Eh
Thermal correction to Energy 0.091432 Eh
Thermal correction to Enthalpy 0.092376 Eh
Thermal correction to Gibbs Free Energy 0.035289 Eh
Sum of electronic and zero-point Energies -489.736403 Eh
Sum of electronic and thermal Energies -489.723589 Eh
Sum of electronic and thermal Enthalpies -489.722645 Eh
Sum of electronic and thermal Free Energies -489.779733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -0.0040 -0.0001 0.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7135 -103.7193 -116.4498 -0.0218 -0.0001 -0.0005

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