GENERAL INFO

Title: /vacuum/complexes piridinaconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 20 Co 1 N 6
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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.081657316 Eh
Zero-point correction 0.295302 Eh
Thermal correction to Energy 0.312253 Eh
Thermal correction to Enthalpy 0.313197 Eh
Thermal correction to Gibbs Free Energy 0.252976 Eh
Sum of electronic and zero-point Energies -675.786355 Eh
Sum of electronic and thermal Energies -675.769404 Eh
Sum of electronic and thermal Enthalpies -675.768460 Eh
Sum of electronic and thermal Free Energies -675.828681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4652 -0.0188 0.0122 7.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
9.9580 -32.3686 -41.5658 -0.1248 -0.0398 0.0035

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