GENERAL INFO

Title: /vacuum/metal_frag cucnb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cu 1 N 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -290.187319791 Eh
Zero-point correction 0.006775 Eh
Thermal correction to Energy 0.010336 Eh
Thermal correction to Enthalpy 0.011280 Eh
Thermal correction to Gibbs Free Energy -0.015801 Eh
Sum of electronic and zero-point Energies -290.180545 Eh
Sum of electronic and thermal Energies -290.176984 Eh
Sum of electronic and thermal Enthalpies -290.176040 Eh
Sum of electronic and thermal Free Energies -290.203121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 6.9690 0.0000 6.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6453 -29.0272 -23.6448 -0.0652 0.0000 0.0000

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