GENERAL INFO

Title: minimum1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332068
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C4H7O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UAKS
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -457.707120077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3067 -2.9879 0.6408 3.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1751 -52.3214 -58.1425 -0.1664 -2.4251 -7.6769

JOB |

Energies

Energy Value Units
SCF Done: -457.707120077 Eh
Zero-point correction 0.109324 Eh
Thermal correction to Energy 0.119769 Eh
Thermal correction to Enthalpy 0.120713 Eh
Thermal correction to Gibbs Free Energy 0.069266 Eh
Sum of electronic and zero-point Energies -457.597796 Eh
Sum of electronic and thermal Energies -457.587351 Eh
Sum of electronic and thermal Enthalpies -457.586407 Eh
Sum of electronic and thermal Free Energies -457.637854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3067 -2.9879 0.6408 3.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1751 -52.3214 -58.1425 -0.1664 -2.4251 -7.6769

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