GENERAL INFO

Title: Compound4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/415
Program: Gaussian 09 EM64L-G09RevA.02
Author: Poblet, Josep M.
Formula:
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
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: -6168.78056207 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0163

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
138.9165 -179.6133 -68.2717 237.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-2127.8980 -3758.2683 -1299.0788 1986.2875 874.1076 -1179.0371

JOB |

Energies

Energy Value Units
SCF Done: -6168.78056207 Eh
Zero-point correction 0.652055 Eh
Thermal correction to Energy 0.756018 Eh
Thermal correction to Enthalpy 0.756962 Eh
Thermal correction to Gibbs Free Energy 0.505666 Eh
Sum of electronic and zero-point Energies -6168.128507 Eh
Sum of electronic and thermal Energies -6168.024544 Eh
Sum of electronic and thermal Enthalpies -6168.023600 Eh
Sum of electronic and thermal Free Energies -6168.274897 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0163

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
144.2437 -180.8522 -59.3581 238.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-2175.4929 -3780.2103 -1203.8784 2038.0643 866.8554 -1082.1767

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