GENERAL INFO

Title: prodA-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60632
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: -1074.08743247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8547 2.8654 1.0477 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2206 -113.3409 -135.9425 -5.9402 -9.5417 0.3442

JOB |

Energies

Energy Value Units
SCF Done: -1074.08743247 Eh
Zero-point correction 0.351475 Eh
Thermal correction to Energy 0.374048 Eh
Thermal correction to Enthalpy 0.374992 Eh
Thermal correction to Gibbs Free Energy 0.297356 Eh
Sum of electronic and zero-point Energies -1073.735957 Eh
Sum of electronic and thermal Energies -1073.713385 Eh
Sum of electronic and thermal Enthalpies -1073.712440 Eh
Sum of electronic and thermal Free Energies -1073.790077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8547 2.8654 1.0477 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2206 -113.3409 -135.9425 -5.9402 -9.5418 0.3441

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