GENERAL INFO

Title: cunh33-H2eta1_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H9CuN3
Calculation type: Geometry optimization Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -367.653479072 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.9439 0.0040 0.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2454 -7.5556 -25.9704 0.0001 0.0000 -0.1685

JOB |

Energies

Energy Value Units
SCF Done: -367.653479072 Eh
Zero-point correction 0.130158 Eh
Thermal correction to Energy 0.141863 Eh
Thermal correction to Enthalpy 0.142807 Eh
Thermal correction to Gibbs Free Energy 0.092024 Eh
Sum of electronic and zero-point Energies -367.523322 Eh
Sum of electronic and thermal Energies -367.511616 Eh
Sum of electronic and thermal Enthalpies -367.510672 Eh
Sum of electronic and thermal Free Energies -367.561455 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.9439 0.0040 0.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2454 -7.5556 -25.9704 0.0001 0.0000 -0.1685

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