GENERAL INFO

Title: P2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C34H15BF27N6O2Ag
Calculation type: Geometry optimization TS
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -4647.51422901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0334 -3.6856 0.1289 6.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.5672 -400.3047 -406.6304 11.6950 -4.6734 -7.8933

JOB |

Energies

Energy Value Units
SCF Done: -4647.51422901 Eh
Zero-point correction 0.479055 Eh
Thermal correction to Energy 0.547343 Eh
Thermal correction to Enthalpy 0.548287 Eh
Thermal correction to Gibbs Free Energy 0.367870 Eh
Sum of electronic and zero-point Energies -4647.035174 Eh
Sum of electronic and thermal Energies -4646.966886 Eh
Sum of electronic and thermal Enthalpies -4646.965942 Eh
Sum of electronic and thermal Free Energies -4647.146359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0334 -3.6856 0.1288 6.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.5674 -400.3049 -406.6310 11.6951 -4.6734 -7.8934

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