GENERAL INFO

Title: /vacuum/complexes ocunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Cu 1 N 3 O 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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.241286031 Eh
Zero-point correction 0.115534 Eh
Thermal correction to Energy 0.125465 Eh
Thermal correction to Enthalpy 0.126409 Eh
Thermal correction to Gibbs Free Energy 0.079195 Eh
Sum of electronic and zero-point Energies -442.125752 Eh
Sum of electronic and thermal Energies -442.115821 Eh
Sum of electronic and thermal Enthalpies -442.114877 Eh
Sum of electronic and thermal Free Energies -442.162091 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1752 -0.5112 3.6945 8.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1692 -29.0724 -40.5024 -0.7534 7.6963 0.5468

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