GENERAL INFO

Title: 000142154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 O 1 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: -366.846870016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4201 1.3431 1.0351 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1520 -21.0590 -21.5483 2.4966 1.9223 0.9262

JOB |

Energies

Energy Value Units
SCF Done: -366.846869174 Eh
Zero-point correction 0.036486 Eh
Thermal correction to Energy 0.040439 Eh
Thermal correction to Enthalpy 0.041383 Eh
Thermal correction to Gibbs Free Energy 0.011947 Eh
Sum of electronic and zero-point Energies -366.810383 Eh
Sum of electronic and thermal Energies -366.806430 Eh
Sum of electronic and thermal Enthalpies -366.805486 Eh
Sum of electronic and thermal Free Energies -366.834922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3274 -1.7159 0.0000 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0076 -20.9035 -22.2615 -3.6580 0.0019 -0.0013

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