GENERAL INFO

Title: /vacuum/complexes piridinaznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 8 N 1 Zn 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: -515.157500371 Eh
Zero-point correction 0.127368 Eh
Thermal correction to Energy 0.135253 Eh
Thermal correction to Enthalpy 0.136197 Eh
Thermal correction to Gibbs Free Energy 0.093391 Eh
Sum of electronic and zero-point Energies -515.030132 Eh
Sum of electronic and thermal Energies -515.022247 Eh
Sum of electronic and thermal Enthalpies -515.021303 Eh
Sum of electronic and thermal Free Energies -515.064109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4972 -0.0004 0.0001 2.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6504 -41.5423 -54.6270 0.0011 0.0005 0.0001

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