GENERAL INFO

Title: /vacuum/complexes sime3cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 18 Cu 1 N 3 Si 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.170508649 Eh
Zero-point correction 0.227342 Eh
Thermal correction to Energy 0.246040 Eh
Thermal correction to Enthalpy 0.246985 Eh
Thermal correction to Gibbs Free Energy 0.178767 Eh
Sum of electronic and zero-point Energies -775.943167 Eh
Sum of electronic and thermal Energies -775.924468 Eh
Sum of electronic and thermal Enthalpies -775.923524 Eh
Sum of electronic and thermal Free Energies -775.991742 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7815 0.0234 0.0267 5.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1303 -48.8564 -48.9178 0.0528 0.0185 -0.0055

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