GENERAL INFO

Title: /vacuum/complexes sih3-cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cu 1 N 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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -581.610166588 Eh
Zero-point correction 0.030834 Eh
Thermal correction to Energy 0.037575 Eh
Thermal correction to Enthalpy 0.038519 Eh
Thermal correction to Gibbs Free Energy 0.001176 Eh
Sum of electronic and zero-point Energies -581.579333 Eh
Sum of electronic and thermal Energies -581.572592 Eh
Sum of electronic and thermal Enthalpies -581.571648 Eh
Sum of electronic and thermal Free Energies -581.608991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.7667 2.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1628 -45.1628 -88.4239 0.0000 0.0000 0.0000

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