GENERAL INFO

Title: prodB-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60585
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H17ClO4
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: -1419.17670437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 -0.8699 1.9988 2.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3763 -129.2282 -132.4462 4.3518 -13.3906 19.8059

JOB |

Energies

Energy Value Units
SCF Done: -1419.17670437 Eh
Zero-point correction 0.308955 Eh
Thermal correction to Energy 0.330154 Eh
Thermal correction to Enthalpy 0.331099 Eh
Thermal correction to Gibbs Free Energy 0.256561 Eh
Sum of electronic and zero-point Energies -1418.867750 Eh
Sum of electronic and thermal Energies -1418.846550 Eh
Sum of electronic and thermal Enthalpies -1418.845606 Eh
Sum of electronic and thermal Free Energies -1418.920143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 -0.8699 1.9988 2.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3763 -129.2281 -132.4461 4.3518 -13.3906 19.8058

Report data Creative Commons License
This HTML file Creative Commons License