GENERAL INFO

Title: /vacuum/complexes sime3yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 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: -829.359304138 Eh
Zero-point correction 0.234539 Eh
Thermal correction to Energy 0.258015 Eh
Thermal correction to Enthalpy 0.258959 Eh
Thermal correction to Gibbs Free Energy 0.183029 Eh
Sum of electronic and zero-point Energies -829.124765 Eh
Sum of electronic and thermal Energies -829.101289 Eh
Sum of electronic and thermal Enthalpies -829.100345 Eh
Sum of electronic and thermal Free Energies -829.176275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9072 -0.2565 -0.9275 9.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6614 -43.3227 -43.8702 3.8624 4.2493 0.5201

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