GENERAL INFO

Title: /vacuum/complexes nme3znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 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: -441.345552639 Eh
Zero-point correction 0.160478 Eh
Thermal correction to Energy 0.170124 Eh
Thermal correction to Enthalpy 0.171068 Eh
Thermal correction to Gibbs Free Energy 0.124771 Eh
Sum of electronic and zero-point Energies -441.185075 Eh
Sum of electronic and thermal Energies -441.175429 Eh
Sum of electronic and thermal Enthalpies -441.174485 Eh
Sum of electronic and thermal Free Energies -441.220782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4904 0.0002 -0.0003 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6468 -39.7688 -39.7700 0.0005 0.0006 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License