GENERAL INFO

Title: IM13_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320278
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H18O5
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: 0 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: -920.331819566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7623 0.5921 2.2708 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0974 -108.9284 -106.8666 -1.9581 5.6542 0.5608

JOB |

Energies

Energy Value Units
SCF Done: -920.331819566 Eh
Zero-point correction 0.309171 Eh
Thermal correction to Energy 0.326952 Eh
Thermal correction to Enthalpy 0.327896 Eh
Thermal correction to Gibbs Free Energy 0.264218 Eh
Sum of electronic and zero-point Energies -920.022649 Eh
Sum of electronic and thermal Energies -920.004868 Eh
Sum of electronic and thermal Enthalpies -920.003924 Eh
Sum of electronic and thermal Free Energies -920.067602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7623 0.5921 2.2708 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0974 -108.9285 -106.8666 -1.9581 5.6542 0.5608

Report data Creative Commons License
This HTML file Creative Commons License