GENERAL INFO

Title: /vacuum/complexes imidazolincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cl 2 In 1 N 2
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: -1148.41062687 Eh
Zero-point correction 0.076495 Eh
Thermal correction to Energy 0.085536 Eh
Thermal correction to Enthalpy 0.086480 Eh
Thermal correction to Gibbs Free Energy 0.038758 Eh
Sum of electronic and zero-point Energies -1148.334132 Eh
Sum of electronic and thermal Energies -1148.325091 Eh
Sum of electronic and thermal Enthalpies -1148.324147 Eh
Sum of electronic and thermal Free Energies -1148.371868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0478 1.0218 -0.0001 9.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1923 -59.1138 -63.2442 -4.1388 -0.0038 0.0012

Report data Creative Commons License
This HTML file Creative Commons License