GENERAL INFO

Title: minimum2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332066
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: -457.707136126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4221 1.9903 1.2030 3.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5792 -51.2937 -59.1019 -3.2666 -1.4786 -8.4425

JOB |

Energies

Energy Value Units
SCF Done: -457.707136126 Eh
Zero-point correction 0.109372 Eh
Thermal correction to Energy 0.119786 Eh
Thermal correction to Enthalpy 0.120731 Eh
Thermal correction to Gibbs Free Energy 0.069972 Eh
Sum of electronic and zero-point Energies -457.597764 Eh
Sum of electronic and thermal Energies -457.587350 Eh
Sum of electronic and thermal Enthalpies -457.586406 Eh
Sum of electronic and thermal Free Energies -457.637164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4221 1.9903 1.2030 3.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5792 -51.2937 -59.1019 -3.2666 -1.4786 -8.4425

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