GENERAL INFO

Title: /vacuum/complexes h2ocunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.951069840 Eh
Zero-point correction 0.143069 Eh
Thermal correction to Energy 0.154696 Eh
Thermal correction to Enthalpy 0.155640 Eh
Thermal correction to Gibbs Free Energy 0.104572 Eh
Sum of electronic and zero-point Energies -442.808001 Eh
Sum of electronic and thermal Energies -442.796374 Eh
Sum of electronic and thermal Enthalpies -442.795429 Eh
Sum of electronic and thermal Free Energies -442.846498 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5065 -0.0011 0.0017 0.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8996 -5.7762 -28.8618 0.0008 -0.0548 0.0151

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