GENERAL INFO

Title: TS1b-2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108245
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C48H46BrF15AuNP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -3899.60838610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9664 37.2267 33.0346 50.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.4217 -123.7899 -130.0791 -54.6193 -41.4680 257.9417

JOB |

Energies

Energy Value Units
SCF Done: -3899.60838610 Eh
Zero-point correction 0.831649 Eh
Thermal correction to Energy 0.899462 Eh
Thermal correction to Enthalpy 0.900406 Eh
Thermal correction to Gibbs Free Energy 0.720849 Eh
Sum of electronic and zero-point Energies -3898.776738 Eh
Sum of electronic and thermal Energies -3898.708924 Eh
Sum of electronic and thermal Enthalpies -3898.707980 Eh
Sum of electronic and thermal Free Energies -3898.887537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9664 37.2268 33.0346 50.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.4218 -123.7890 -130.0788 -54.6195 -41.4679 257.9421

JOB |

Energies

Energy Value Units
SCF Done: -3899.60838704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1580 37.3031 33.0530 50.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.3315 -122.6917 -129.5171 -55.8513 -42.9094 258.7288

JOB |

Energies

Energy Value Units
SCF Done: -3899.60838704 Eh
Zero-point correction 0.831552 Eh
Thermal correction to Energy 0.899437 Eh
Thermal correction to Enthalpy 0.900381 Eh
Thermal correction to Gibbs Free Energy 0.720437 Eh
Sum of electronic and zero-point Energies -3898.776835 Eh
Sum of electronic and thermal Energies -3898.708950 Eh
Sum of electronic and thermal Enthalpies -3898.708006 Eh
Sum of electronic and thermal Free Energies -3898.887950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1579 37.3031 33.0531 50.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.3314 -122.6913 -129.5163 -55.8512 -42.9091 258.7293

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