GENERAL INFO

Title: /vacuum/complexes sime3cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 Cu 1 N 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: -699.584742628 Eh
Zero-point correction 0.117640 Eh
Thermal correction to Energy 0.129644 Eh
Thermal correction to Enthalpy 0.130588 Eh
Thermal correction to Gibbs Free Energy 0.079176 Eh
Sum of electronic and zero-point Energies -699.467103 Eh
Sum of electronic and thermal Energies -699.455099 Eh
Sum of electronic and thermal Enthalpies -699.454154 Eh
Sum of electronic and thermal Free Energies -699.505566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2540 0.0021 -0.0020 7.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5722 -67.4675 -67.4654 -0.0133 0.0092 -0.0010

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