GENERAL INFO

Title: smB-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60576
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: -1419.11555210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4652 0.0531 -1.3520 4.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2512 -125.3204 -137.6911 -6.9322 -0.9755 -7.3834

JOB |

Energies

Energy Value Units
SCF Done: -1419.11555210 Eh
Zero-point correction 0.304923 Eh
Thermal correction to Energy 0.327877 Eh
Thermal correction to Enthalpy 0.328821 Eh
Thermal correction to Gibbs Free Energy 0.248964 Eh
Sum of electronic and zero-point Energies -1418.810629 Eh
Sum of electronic and thermal Energies -1418.787675 Eh
Sum of electronic and thermal Enthalpies -1418.786731 Eh
Sum of electronic and thermal Free Energies -1418.866589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4651 0.0531 -1.3520 4.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2512 -125.3204 -137.6911 -6.9322 -0.9755 -7.3833

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