GENERAL INFO

Title: /Cluster_PBE0-D3 iPrOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314097
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C3H8O
Calculation type: Single point Minimum
Method(s): RPBE1PBE - 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -193.989049948 Eh
Zero-point correction 0.108464 Eh
Thermal correction to Energy 0.113834 Eh
Thermal correction to Enthalpy 0.114778 Eh
Thermal correction to Gibbs Free Energy 0.081172 Eh
Sum of electronic and zero-point Energies -193.880586 Eh
Sum of electronic and thermal Energies -193.875216 Eh
Sum of electronic and thermal Enthalpies -193.874272 Eh
Sum of electronic and thermal Free Energies -193.907878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1579 -0.5898 0.8063 1.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2033 -26.5433 -26.6147 2.6319 0.2462 1.0370

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