GENERAL INFO

Title: /vacuum/complexes ik
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: I 1 K 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -39.8237078816 Eh
Zero-point correction 0.000357 Eh
Thermal correction to Energy 0.003349 Eh
Thermal correction to Enthalpy 0.004293 Eh
Thermal correction to Gibbs Free Energy -0.025263 Eh
Sum of electronic and zero-point Energies -39.823351 Eh
Sum of electronic and thermal Energies -39.820359 Eh
Sum of electronic and thermal Enthalpies -39.819414 Eh
Sum of electronic and thermal Free Energies -39.848971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -13.1197 13.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2943 -35.2943 -11.2376 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License