GENERAL INFO

Title: /vacuum/complexes sih3-yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 13 O 5 Si 1 Y 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.365888504 Eh
Zero-point correction 0.146780 Eh
Thermal correction to Energy 0.165399 Eh
Thermal correction to Enthalpy 0.166343 Eh
Thermal correction to Gibbs Free Energy 0.100757 Eh
Sum of electronic and zero-point Energies -711.219108 Eh
Sum of electronic and thermal Energies -711.200490 Eh
Sum of electronic and thermal Enthalpies -711.199546 Eh
Sum of electronic and thermal Free Energies -711.265132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4051 0.6568 2.3766 7.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5292 -25.0465 -25.9163 -4.2958 -8.8801 -0.7422

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