GENERAL INFO

Title: prodB-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60521
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: -1419.18296785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4509 0.2221 4.0986 4.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1185 -117.5870 -144.2341 -9.4852 -14.4615 1.2295

JOB |

Energies

Energy Value Units
SCF Done: -1419.18296785 Eh
Zero-point correction 0.308451 Eh
Thermal correction to Energy 0.330022 Eh
Thermal correction to Enthalpy 0.330966 Eh
Thermal correction to Gibbs Free Energy 0.254293 Eh
Sum of electronic and zero-point Energies -1418.874517 Eh
Sum of electronic and thermal Energies -1418.852946 Eh
Sum of electronic and thermal Enthalpies -1418.852002 Eh
Sum of electronic and thermal Free Energies -1418.928675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4509 0.2221 4.0986 4.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1185 -117.5870 -144.2342 -9.4851 -14.4616 1.2296

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