GENERAL INFO

Title: 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337456
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C4H8O3
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -382.545551859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6727 -2.0675 1.0024 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0348 -41.3762 -49.3855 -0.3951 -8.5867 0.0845

JOB |

Energies

Energy Value Units
SCF Done: -382.545551859 Eh
Zero-point correction 0.122079 Eh
Thermal correction to Energy 0.130404 Eh
Thermal correction to Enthalpy 0.131348 Eh
Thermal correction to Gibbs Free Energy 0.088165 Eh
Sum of electronic and zero-point Energies -382.423473 Eh
Sum of electronic and thermal Energies -382.415148 Eh
Sum of electronic and thermal Enthalpies -382.414203 Eh
Sum of electronic and thermal Free Energies -382.457387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6727 -2.0675 1.0024 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0348 -41.3762 -49.3855 -0.3951 -8.5867 0.0845

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