GENERAL INFO

Title: Compound4apostrophe
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/420
Program: Gaussian 09 EM64L-G09RevA.02
Author: Poblet, Josep M.
Formula:
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent n,n-DiMethylAcetamide
Eps= 37.781000
Eps(inf)= 2.067844

JOB |

Energies

Energy Value Units
SCF Done: -6168.81239968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
155.6982 -187.8030 -54.9313 250.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-2239.4668 -3931.1840 -1093.9156 2173.7310 969.2556 -1113.1704

JOB |

Energies

Energy Value Units
SCF Done: -6168.81239968 Eh
Zero-point correction 0.653041 Eh
Thermal correction to Energy 0.756702 Eh
Thermal correction to Enthalpy 0.757646 Eh
Thermal correction to Gibbs Free Energy 0.507227 Eh
Sum of electronic and zero-point Energies -6168.159359 Eh
Sum of electronic and thermal Energies -6168.055698 Eh
Sum of electronic and thermal Enthalpies -6168.054754 Eh
Sum of electronic and thermal Free Energies -6168.305172 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
99.8236 -153.9255 -81.3127 200.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-1848.1325 -3192.1021 -1530.6280 1472.1695 571.4217 -1107.4527

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