GENERAL INFO

Title: prodA-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60492
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H20O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1074.09358179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 -0.5233 -0.1233 0.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6655 -117.9100 -95.0768 4.7669 -12.6201 17.4311

JOB |

Energies

Energy Value Units
SCF Done: -1074.09358179 Eh
Zero-point correction 0.351014 Eh
Thermal correction to Energy 0.373917 Eh
Thermal correction to Enthalpy 0.374861 Eh
Thermal correction to Gibbs Free Energy 0.295274 Eh
Sum of electronic and zero-point Energies -1073.742568 Eh
Sum of electronic and thermal Energies -1073.719665 Eh
Sum of electronic and thermal Enthalpies -1073.718721 Eh
Sum of electronic and thermal Free Energies -1073.798308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 -0.5233 -0.1233 0.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6655 -117.9100 -95.0768 4.7669 -12.6201 17.4311

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