GENERAL INFO

Title: minimum1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332062
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: -534.144401511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8561 -1.5637 -2.8766 3.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1567 -55.6240 -74.2802 4.1675 -1.5246 -2.1203

JOB |

Energies

Energy Value Units
SCF Done: -534.144401511 Eh
Zero-point correction 0.134421 Eh
Thermal correction to Energy 0.147596 Eh
Thermal correction to Enthalpy 0.148540 Eh
Thermal correction to Gibbs Free Energy 0.091958 Eh
Sum of electronic and zero-point Energies -534.009981 Eh
Sum of electronic and thermal Energies -533.996806 Eh
Sum of electronic and thermal Enthalpies -533.995862 Eh
Sum of electronic and thermal Free Energies -534.052443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8561 -1.5637 -2.8766 3.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1567 -55.6240 -74.2802 4.1675 -1.5246 -2.1203

Report data Creative Commons License
This HTML file Creative Commons License