GENERAL INFO

Title: 000014937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 O 8 Si 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: -1471.84720074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 -0.1875 2.4183 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1502 -85.7210 -86.0793 -4.9729 -1.5467 0.0436

JOB |

Energies

Energy Value Units
SCF Done: -1471.84720501 Eh
Zero-point correction 0.072803 Eh
Thermal correction to Energy 0.086901 Eh
Thermal correction to Enthalpy 0.087845 Eh
Thermal correction to Gibbs Free Energy 0.032116 Eh
Sum of electronic and zero-point Energies -1471.774402 Eh
Sum of electronic and thermal Energies -1471.760304 Eh
Sum of electronic and thermal Enthalpies -1471.759360 Eh
Sum of electronic and thermal Free Energies -1471.815089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 0.0567 2.4260 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1114 -85.7098 -86.1043 -5.0926 0.2314 -0.0238

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