GENERAL INFO

Title: /vacuum/complexes ocucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cu 1 N 1 O 1
Calculation type: Single point TS
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -365.363967788 Eh
Zero-point correction 0.009736 Eh
Thermal correction to Energy 0.014437 Eh
Thermal correction to Enthalpy 0.015381 Eh
Thermal correction to Gibbs Free Energy -0.015992 Eh
Sum of electronic and zero-point Energies -365.354232 Eh
Sum of electronic and thermal Energies -365.349531 Eh
Sum of electronic and thermal Enthalpies -365.348587 Eh
Sum of electronic and thermal Free Energies -365.379960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.7620 2.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9565 -43.9565 -89.5674 0.0000 0.0000 0.0000

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