GENERAL INFO

Title: D19banti
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67358
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H17
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: 1 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: -543.537544075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6744 3.2347 -0.5899 4.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7945 -52.3173 -72.9025 -1.7849 5.2536 1.6913

JOB |

Energies

Energy Value Units
SCF Done: -543.537544075 Eh
Zero-point correction 0.272750 Eh
Thermal correction to Energy 0.285379 Eh
Thermal correction to Enthalpy 0.286323 Eh
Thermal correction to Gibbs Free Energy 0.234570 Eh
Sum of electronic and zero-point Energies -543.264794 Eh
Sum of electronic and thermal Energies -543.252165 Eh
Sum of electronic and thermal Enthalpies -543.251221 Eh
Sum of electronic and thermal Free Energies -543.302974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6744 3.2347 -0.5899 4.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7945 -52.3174 -72.9025 -1.7849 5.2536 1.6913

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