GENERAL INFO

Title: /vacuum/complexes nme3incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 2 In 1 N 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: -1096.65298818 Eh
Zero-point correction 0.126761 Eh
Thermal correction to Energy 0.137456 Eh
Thermal correction to Enthalpy 0.138400 Eh
Thermal correction to Gibbs Free Energy 0.086850 Eh
Sum of electronic and zero-point Energies -1096.526228 Eh
Sum of electronic and thermal Energies -1096.515532 Eh
Sum of electronic and thermal Enthalpies -1096.514588 Eh
Sum of electronic and thermal Free Energies -1096.566138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4166 -0.8056 -0.0004 6.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1424 -61.3370 -54.0737 1.8220 -0.0063 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License