GENERAL INFO

Title: /Cluster_PBE0-D3 GVL
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314096
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C5H8O2
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: -345.178346513 Eh
Zero-point correction 0.127047 Eh
Thermal correction to Energy 0.133510 Eh
Thermal correction to Enthalpy 0.134454 Eh
Thermal correction to Gibbs Free Energy 0.096684 Eh
Sum of electronic and zero-point Energies -345.051299 Eh
Sum of electronic and thermal Energies -345.044837 Eh
Sum of electronic and thermal Enthalpies -345.043893 Eh
Sum of electronic and thermal Free Energies -345.081662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2817 3.0320 0.4917 4.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3742 -43.2085 -39.9384 -4.3756 -0.4738 0.0132

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