GENERAL INFO

Title: Ester
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337457
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C4H8O4
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: -457.743954385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3074 -0.2211 0.5059 2.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2121 -45.7540 -52.2394 -0.7435 -3.7578 -2.2640

JOB |

Energies

Energy Value Units
SCF Done: -457.743954385 Eh
Zero-point correction 0.128502 Eh
Thermal correction to Energy 0.137689 Eh
Thermal correction to Enthalpy 0.138633 Eh
Thermal correction to Gibbs Free Energy 0.093473 Eh
Sum of electronic and zero-point Energies -457.615453 Eh
Sum of electronic and thermal Energies -457.606266 Eh
Sum of electronic and thermal Enthalpies -457.605321 Eh
Sum of electronic and thermal Free Energies -457.650482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3074 -0.2211 0.5059 2.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2121 -45.7540 -52.2394 -0.7435 -3.7578 -2.2640

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