GENERAL INFO

Title: h2_eta1_oso3_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2O3Os
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -316.512778928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0235 6.2146 6.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8631 -31.8632 -15.9815 -0.0001 0.0045 -0.0709

JOB |

Energies

Energy Value Units
SCF Done: -316.512778928 Eh
Zero-point correction 0.021890 Eh
Thermal correction to Energy 0.027447 Eh
Thermal correction to Enthalpy 0.028391 Eh
Thermal correction to Gibbs Free Energy -0.008101 Eh
Sum of electronic and zero-point Energies -316.490889 Eh
Sum of electronic and thermal Energies -316.485332 Eh
Sum of electronic and thermal Enthalpies -316.484388 Eh
Sum of electronic and thermal Free Energies -316.520880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0235 6.2146 6.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8631 -31.8632 -15.9815 -0.0001 0.0045 -0.0709

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