GENERAL INFO

Title: IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320310
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H19O5
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -920.708469860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2630 2.9504 -5.1863 21.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4872 -102.6970 -106.1203 -29.8629 18.7633 5.3398

JOB |

Energies

Energy Value Units
SCF Done: -920.708469860 Eh
Zero-point correction 0.321640 Eh
Thermal correction to Energy 0.339771 Eh
Thermal correction to Enthalpy 0.340715 Eh
Thermal correction to Gibbs Free Energy 0.275532 Eh
Sum of electronic and zero-point Energies -920.386830 Eh
Sum of electronic and thermal Energies -920.368699 Eh
Sum of electronic and thermal Enthalpies -920.367755 Eh
Sum of electronic and thermal Free Energies -920.432938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2630 2.9504 -5.1863 21.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4871 -102.6970 -106.1203 -29.8629 18.7633 5.3398

Report data Creative Commons License
This HTML file Creative Commons License