GENERAL INFO

Title: /vacuum/complexes chch2cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 3 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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -368.290970147 Eh
Zero-point correction 0.047923 Eh
Thermal correction to Energy 0.054504 Eh
Thermal correction to Enthalpy 0.055449 Eh
Thermal correction to Gibbs Free Energy 0.017173 Eh
Sum of electronic and zero-point Energies -368.243047 Eh
Sum of electronic and thermal Energies -368.236466 Eh
Sum of electronic and thermal Enthalpies -368.235521 Eh
Sum of electronic and thermal Free Energies -368.273797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8858 -1.7542 0.0000 4.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9274 -50.1438 -43.5435 -15.9456 0.0000 0.0000

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