GENERAL INFO

Title: minimum2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332060
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C4H9O5
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: -534.144604627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7480 4.3385 -1.5479 5.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5169 -56.1857 -79.9590 -2.7388 2.7216 -2.0756

JOB |

Energies

Energy Value Units
SCF Done: -534.144604627 Eh
Zero-point correction 0.134492 Eh
Thermal correction to Energy 0.147720 Eh
Thermal correction to Enthalpy 0.148664 Eh
Thermal correction to Gibbs Free Energy 0.092346 Eh
Sum of electronic and zero-point Energies -534.010113 Eh
Sum of electronic and thermal Energies -533.996885 Eh
Sum of electronic and thermal Enthalpies -533.995941 Eh
Sum of electronic and thermal Free Energies -534.052258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7480 4.3385 -1.5479 5.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5169 -56.1857 -79.9590 -2.7388 2.7216 -2.0756

Report data Creative Commons License
This HTML file Creative Commons License