GENERAL INFO

Title: /vacuum/complexes sih3-cuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Cu 1 Si 1
Calculation type: Single point TS
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: -528.623210434 Eh
Zero-point correction 0.056948 Eh
Thermal correction to Energy 0.063943 Eh
Thermal correction to Enthalpy 0.064887 Eh
Thermal correction to Gibbs Free Energy 0.025136 Eh
Sum of electronic and zero-point Energies -528.566263 Eh
Sum of electronic and thermal Energies -528.559267 Eh
Sum of electronic and thermal Enthalpies -528.558323 Eh
Sum of electronic and thermal Free Energies -528.598074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1958 0.0000 -0.0005 1.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7235 -43.1933 -43.1928 0.0000 -0.0007 0.0000

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