GENERAL INFO

Title: /vacuum/complexes sime3cuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 Cu 1 Si 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -646.596516555 Eh
Zero-point correction 0.143644 Eh
Thermal correction to Energy 0.155880 Eh
Thermal correction to Enthalpy 0.156824 Eh
Thermal correction to Gibbs Free Energy 0.104510 Eh
Sum of electronic and zero-point Energies -646.452872 Eh
Sum of electronic and thermal Energies -646.440636 Eh
Sum of electronic and thermal Enthalpies -646.439692 Eh
Sum of electronic and thermal Free Energies -646.492007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1229 -0.0006 -0.0011 3.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6128 -66.0979 -66.0971 0.0009 -0.0037 0.0001

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