GENERAL INFO

Title: P1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C33H13BF27N6O2Ag
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -4608.22859163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6209 -4.2264 0.4908 6.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.3533 -388.8150 -400.2648 12.7322 -4.5189 -8.9354

JOB |

Energies

Energy Value Units
SCF Done: -4608.22917600 Eh
Zero-point correction 0.451258 Eh
Thermal correction to Energy 0.518215 Eh
Thermal correction to Enthalpy 0.519159 Eh
Thermal correction to Gibbs Free Energy 0.342197 Eh
Sum of electronic and zero-point Energies -4607.777918 Eh
Sum of electronic and thermal Energies -4607.710961 Eh
Sum of electronic and thermal Enthalpies -4607.710017 Eh
Sum of electronic and thermal Free Energies -4607.886979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6506 -4.2076 0.4267 6.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.4208 -389.1227 -399.0454 13.0584 -4.6359 -9.4276

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