GENERAL INFO

Title: S1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10075
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: -4647.51622365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5008 -3.5074 0.4021 6.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.6883 -403.8228 -404.1308 12.9300 -6.3657 -7.5048

JOB |

Energies

Energy Value Units
SCF Done: -4647.51622365 Eh
Zero-point correction 0.479409 Eh
Thermal correction to Energy 0.547497 Eh
Thermal correction to Enthalpy 0.548441 Eh
Thermal correction to Gibbs Free Energy 0.369099 Eh
Sum of electronic and zero-point Energies -4647.036815 Eh
Sum of electronic and thermal Energies -4646.968727 Eh
Sum of electronic and thermal Enthalpies -4646.967783 Eh
Sum of electronic and thermal Free Energies -4647.147125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5008 -3.5074 0.4021 6.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.6884 -403.8231 -404.1314 12.9300 -6.3658 -7.5047

Report data Creative Commons License
This HTML file Creative Commons License