GENERAL INFO

Title: /vacuum/complexes piridinaagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 9 N 3 Ag 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -621.385343591 Eh
Zero-point correction 0.165310 Eh
Thermal correction to Energy 0.176609 Eh
Thermal correction to Enthalpy 0.177553 Eh
Thermal correction to Gibbs Free Energy 0.123976 Eh
Sum of electronic and zero-point Energies -621.220034 Eh
Sum of electronic and thermal Energies -621.208735 Eh
Sum of electronic and thermal Enthalpies -621.207790 Eh
Sum of electronic and thermal Free Energies -621.261368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8335 0.0001 0.0007 1.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3994 -74.7962 -71.2632 0.0000 -0.0021 1.1900

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