GENERAL INFO

Title: /Cluster_PBE-D3 GVL
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314151
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C5H8O2
Calculation type: Single point Minimum
Method(s): RPBEPBE - 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: -345.152005678 Eh
Zero-point correction 0.122489 Eh
Thermal correction to Energy 0.129147 Eh
Thermal correction to Enthalpy 0.130091 Eh
Thermal correction to Gibbs Free Energy 0.091977 Eh
Sum of electronic and zero-point Energies -345.029517 Eh
Sum of electronic and thermal Energies -345.022858 Eh
Sum of electronic and thermal Enthalpies -345.021914 Eh
Sum of electronic and thermal Free Energies -345.060029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1478 2.8412 0.4630 4.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2282 -43.2784 -40.2651 -4.1728 -0.4566 0.0245

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