GENERAL INFO

Title: /vacuum/complexes xecunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Cu 1 N 3 Xe 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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -382.032383670 Eh
Zero-point correction 0.119427 Eh
Thermal correction to Energy 0.130141 Eh
Thermal correction to Enthalpy 0.131085 Eh
Thermal correction to Gibbs Free Energy 0.079542 Eh
Sum of electronic and zero-point Energies -381.912957 Eh
Sum of electronic and thermal Energies -381.902242 Eh
Sum of electronic and thermal Enthalpies -381.901298 Eh
Sum of electronic and thermal Free Energies -381.952841 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2918 -0.0009 -0.3095 12.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2942 -17.6015 -41.8874 0.0023 -3.4824 0.0002

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