GENERAL INFO

Title: /vacuum/complexes icucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cu 1 I 1 N 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -301.807479842 Eh
Zero-point correction 0.008191 Eh
Thermal correction to Energy 0.013807 Eh
Thermal correction to Enthalpy 0.014751 Eh
Thermal correction to Gibbs Free Energy -0.021315 Eh
Sum of electronic and zero-point Energies -301.799289 Eh
Sum of electronic and thermal Energies -301.793673 Eh
Sum of electronic and thermal Enthalpies -301.792728 Eh
Sum of electronic and thermal Free Energies -301.828795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 6.2781 6.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8872 -49.8872 -97.9112 0.0000 0.0000 0.0000

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