GENERAL INFO

Title: /vacuum/complexes fcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Cu 1 F 1 N 3
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: -466.758560159 Eh
Zero-point correction 0.119788 Eh
Thermal correction to Energy 0.130084 Eh
Thermal correction to Enthalpy 0.131029 Eh
Thermal correction to Gibbs Free Energy 0.082763 Eh
Sum of electronic and zero-point Energies -466.638772 Eh
Sum of electronic and thermal Energies -466.628476 Eh
Sum of electronic and thermal Enthalpies -466.627532 Eh
Sum of electronic and thermal Free Energies -466.675798 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0780 7.1992 0.0342 7.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8063 -29.4471 -32.5039 0.1195 -0.0026 0.0861

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