GENERAL INFO

Title: /vacuum/complexes nh3cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 Cu 1 N 4
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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -423.108573725 Eh
Zero-point correction 0.158274 Eh
Thermal correction to Energy 0.169440 Eh
Thermal correction to Enthalpy 0.170384 Eh
Thermal correction to Gibbs Free Energy 0.121184 Eh
Sum of electronic and zero-point Energies -422.950300 Eh
Sum of electronic and thermal Energies -422.939134 Eh
Sum of electronic and thermal Enthalpies -422.938189 Eh
Sum of electronic and thermal Free Energies -422.987389 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.0007 0.0000 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.7273 -4.7282 -29.6623 0.0000 0.0010 0.0000

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