GENERAL INFO

Title: 000166698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 2 Si 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -440.814836160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5731 -0.4559 -0.2518 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1941 -21.8435 -22.1034 -4.5844 -3.0209 0.9472

JOB |

Energies

Energy Value Units
SCF Done: -440.814829607 Eh
Zero-point correction 0.024229 Eh
Thermal correction to Energy 0.028247 Eh
Thermal correction to Enthalpy 0.029192 Eh
Thermal correction to Gibbs Free Energy -0.001581 Eh
Sum of electronic and zero-point Energies -440.790600 Eh
Sum of electronic and thermal Energies -440.786582 Eh
Sum of electronic and thermal Enthalpies -440.785638 Eh
Sum of electronic and thermal Free Energies -440.816411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5725 0.5235 0.0000 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8743 -21.1617 -22.9075 -5.7317 0.0223 -0.0272

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