GENERAL INFO

Title: /Cluster_PBE-D2 GVL
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314136
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C5H8O2
Calculation type: Single point Structure
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: -345.155792539 Eh
Zero-point correction 0.121923 Eh
Thermal correction to Energy 0.128621 Eh
Thermal correction to Enthalpy 0.129565 Eh
Thermal correction to Gibbs Free Energy 0.091384 Eh
Sum of electronic and zero-point Energies -345.033870 Eh
Sum of electronic and thermal Energies -345.027172 Eh
Sum of electronic and thermal Enthalpies -345.026228 Eh
Sum of electronic and thermal Free Energies -345.064409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1496 2.8314 0.4725 4.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2888 -43.2867 -40.2606 -4.1311 -0.4524 0.0262

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