GENERAL INFO

Title: /Cluster_M06-L iPrOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314117
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C3H8O
Calculation type: Single point Structure
Method(s): RM06L
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -194.183322544 Eh
Zero-point correction 0.108085 Eh
Thermal correction to Energy 0.113476 Eh
Thermal correction to Enthalpy 0.114420 Eh
Thermal correction to Gibbs Free Energy 0.080781 Eh
Sum of electronic and zero-point Energies -194.075237 Eh
Sum of electronic and thermal Energies -194.069847 Eh
Sum of electronic and thermal Enthalpies -194.068902 Eh
Sum of electronic and thermal Free Energies -194.102542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1439 -0.6248 0.7861 1.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9959 -26.3886 -26.4678 2.6201 0.2553 1.0529

Report data Creative Commons License
This HTML file Creative Commons License