GENERAL INFO

Title: /vacuum/complexes sih3-zrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 O 3 Si 1 Zr 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -683.939649780 Eh
Zero-point correction 0.148152 Eh
Thermal correction to Energy 0.164389 Eh
Thermal correction to Enthalpy 0.165333 Eh
Thermal correction to Gibbs Free Energy 0.098561 Eh
Sum of electronic and zero-point Energies -683.791498 Eh
Sum of electronic and thermal Energies -683.775261 Eh
Sum of electronic and thermal Enthalpies -683.774317 Eh
Sum of electronic and thermal Free Energies -683.841089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 0.0112 -4.1963 4.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3523 -69.3408 -83.9361 0.0002 0.0152 0.0534

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