GENERAL INFO

Title: /vacuum/complexes nhccuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 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: -463.504505826 Eh
Zero-point correction 0.108620 Eh
Thermal correction to Energy 0.116872 Eh
Thermal correction to Enthalpy 0.117816 Eh
Thermal correction to Gibbs Free Energy 0.073484 Eh
Sum of electronic and zero-point Energies -463.395886 Eh
Sum of electronic and thermal Energies -463.387634 Eh
Sum of electronic and thermal Enthalpies -463.386689 Eh
Sum of electronic and thermal Free Energies -463.431022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5577 -0.0023 0.0001 8.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2103 -39.5866 -54.0998 0.0080 0.0007 0.0001

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