GENERAL INFO

Title: /vacuum/complexes nme3cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 Cu 1 N 2
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -464.746046039 Eh
Zero-point correction 0.132130 Eh
Thermal correction to Energy 0.141546 Eh
Thermal correction to Enthalpy 0.142490 Eh
Thermal correction to Gibbs Free Energy 0.097424 Eh
Sum of electronic and zero-point Energies -464.613916 Eh
Sum of electronic and thermal Energies -464.604500 Eh
Sum of electronic and thermal Enthalpies -464.603556 Eh
Sum of electronic and thermal Free Energies -464.648622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0468 0.0001 0.0004 11.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7180 -48.4019 -48.4037 -0.0018 0.0007 0.0004

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