GENERAL INFO

Title: /vacuum/complexes hk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 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: -28.8760381473 Eh
Zero-point correction 0.002177 Eh
Thermal correction to Energy 0.004581 Eh
Thermal correction to Enthalpy 0.005525 Eh
Thermal correction to Gibbs Free Energy -0.016985 Eh
Sum of electronic and zero-point Energies -28.873861 Eh
Sum of electronic and thermal Energies -28.871457 Eh
Sum of electronic and thermal Enthalpies -28.870513 Eh
Sum of electronic and thermal Free Energies -28.893023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 7.8255 7.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7377 -15.7377 -28.6592 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License