GENERAL INFO

Title: /vacuum/complexes nme3znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -457.606932084 Eh
Zero-point correction 0.163779 Eh
Thermal correction to Energy 0.173407 Eh
Thermal correction to Enthalpy 0.174351 Eh
Thermal correction to Gibbs Free Energy 0.127849 Eh
Sum of electronic and zero-point Energies -457.443153 Eh
Sum of electronic and thermal Energies -457.433525 Eh
Sum of electronic and thermal Enthalpies -457.432581 Eh
Sum of electronic and thermal Free Energies -457.479083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2014 -0.0003 0.0003 5.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
5.4703 -33.5179 -33.5167 -0.0021 0.0024 -0.0006

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