GENERAL INFO

Title: /vacuum/complexes piridinazrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 14 N 1 O 3 Zr 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: -640.781394065 Eh
Zero-point correction 0.216435 Eh
Thermal correction to Energy 0.234540 Eh
Thermal correction to Enthalpy 0.235485 Eh
Thermal correction to Gibbs Free Energy 0.163983 Eh
Sum of electronic and zero-point Energies -640.564959 Eh
Sum of electronic and thermal Energies -640.546854 Eh
Sum of electronic and thermal Enthalpies -640.545909 Eh
Sum of electronic and thermal Free Energies -640.617411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6011 -0.0244 -0.0105 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6296 -70.0714 -82.0393 -0.2103 0.3860 -0.0572

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