GENERAL INFO

Title: IM22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320302
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: -920.725152870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8735 -1.5007 -1.9881 8.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3589 -101.3032 -91.6053 -18.2783 -1.6967 2.2164

JOB |

Energies

Energy Value Units
SCF Done: -920.725152870 Eh
Zero-point correction 0.322003 Eh
Thermal correction to Energy 0.339619 Eh
Thermal correction to Enthalpy 0.340564 Eh
Thermal correction to Gibbs Free Energy 0.277762 Eh
Sum of electronic and zero-point Energies -920.403149 Eh
Sum of electronic and thermal Energies -920.385534 Eh
Sum of electronic and thermal Enthalpies -920.384589 Eh
Sum of electronic and thermal Free Energies -920.447390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8735 -1.5007 -1.9881 8.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3588 -101.3032 -91.6053 -18.2783 -1.6967 2.2164

Report data Creative Commons License
This HTML file Creative Commons License