GENERAL INFO

Title: /vacuum/complexes nme3zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 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: -1782.52315723 Eh
Zero-point correction 0.127243 Eh
Thermal correction to Energy 0.139695 Eh
Thermal correction to Enthalpy 0.140640 Eh
Thermal correction to Gibbs Free Energy 0.087703 Eh
Sum of electronic and zero-point Energies -1782.395914 Eh
Sum of electronic and thermal Energies -1782.383462 Eh
Sum of electronic and thermal Enthalpies -1782.382518 Eh
Sum of electronic and thermal Free Energies -1782.435454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4838 -0.0067 0.0179 7.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1332 -103.2473 -103.2228 -0.0119 0.0508 0.0002

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