GENERAL INFO

Title: 000123340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -87.1212343523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8336 -2.0245 -0.0362 2.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4771 -25.2686 -27.5760 -2.7269 -0.0488 0.0413

JOB |

Energies

Energy Value Units
SCF Done: -87.1212372836 Eh
Zero-point correction 0.011568 Eh
Thermal correction to Energy 0.014642 Eh
Thermal correction to Enthalpy 0.015586 Eh
Thermal correction to Gibbs Free Energy -0.013563 Eh
Sum of electronic and zero-point Energies -87.109669 Eh
Sum of electronic and thermal Energies -87.106595 Eh
Sum of electronic and thermal Enthalpies -87.105651 Eh
Sum of electronic and thermal Free Energies -87.134800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0189 -0.8478 0.0000 2.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2332 -23.7983 -27.5768 -4.2748 0.0000 0.0000

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