GENERAL INFO

Title: /vacuum/complexes ohcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.716192554 Eh
Zero-point correction 0.130433 Eh
Thermal correction to Energy 0.141452 Eh
Thermal correction to Enthalpy 0.142397 Eh
Thermal correction to Gibbs Free Energy 0.092522 Eh
Sum of electronic and zero-point Energies -442.585759 Eh
Sum of electronic and thermal Energies -442.574740 Eh
Sum of electronic and thermal Enthalpies -442.573796 Eh
Sum of electronic and thermal Free Energies -442.623671 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4534 5.5335 0.3808 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0493 -25.4569 -34.7399 5.1652 0.3418 -0.4189

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