GENERAL INFO

Title: /Cluster_PBE-D2 iPrOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314137
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C3H8O
Calculation type: Single point Minimum
Method(s): RPBEPBE - Grimme-D2
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: -193.963851351 Eh
Zero-point correction 0.104293 Eh
Thermal correction to Energy 0.109810 Eh
Thermal correction to Enthalpy 0.110754 Eh
Thermal correction to Gibbs Free Energy 0.076885 Eh
Sum of electronic and zero-point Energies -193.859559 Eh
Sum of electronic and thermal Energies -193.854042 Eh
Sum of electronic and thermal Enthalpies -193.853097 Eh
Sum of electronic and thermal Free Energies -193.886966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1193 -0.5487 0.7360 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3756 -26.7848 -26.8576 2.5672 0.2358 0.9312

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