GENERAL INFO

Title: /vacuum/complexes nh3cuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Cu 1 N 1
Calculation type: Single point TS
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: -293.855212432 Eh
Zero-point correction 0.073637 Eh
Thermal correction to Energy 0.079795 Eh
Thermal correction to Enthalpy 0.080739 Eh
Thermal correction to Gibbs Free Energy 0.043849 Eh
Sum of electronic and zero-point Energies -293.781575 Eh
Sum of electronic and thermal Energies -293.775417 Eh
Sum of electronic and thermal Enthalpies -293.774473 Eh
Sum of electronic and thermal Free Energies -293.811363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -6.2657 0.0000 6.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9041 -23.1973 -27.9049 0.0094 0.0000 0.0000

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