GENERAL INFO

Title: 000105175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 I 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -12.0090237531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4254 -0.1441 -0.7992 0.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4560 -22.4040 -18.7465 -0.3629 -2.0122 0.6817

JOB |

Energies

Energy Value Units
SCF Done: -12.0090337984 Eh
Zero-point correction 0.004872 Eh
Thermal correction to Energy 0.007233 Eh
Thermal correction to Enthalpy 0.008177 Eh
Thermal correction to Gibbs Free Energy -0.015304 Eh
Sum of electronic and zero-point Energies -12.004161 Eh
Sum of electronic and thermal Energies -12.001801 Eh
Sum of electronic and thermal Enthalpies -12.000856 Eh
Sum of electronic and thermal Free Energies -12.024338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9167 0.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5269 -22.5269 -17.6086 0.0000 0.0000 0.0000

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