GENERAL INFO

Title: TS1c-2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108246
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: -3899.60898381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2658 31.7345 29.2099 43.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.9026 -165.5240 -155.5738 -4.1108 -7.9678 197.0560

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Energies

Energy Value Units
SCF Done: -3899.60898381 Eh
Zero-point correction 0.831667 Eh
Thermal correction to Energy 0.899386 Eh
Thermal correction to Enthalpy 0.900330 Eh
Thermal correction to Gibbs Free Energy 0.723067 Eh
Sum of electronic and zero-point Energies -3898.777317 Eh
Sum of electronic and thermal Energies -3898.709598 Eh
Sum of electronic and thermal Enthalpies -3898.708654 Eh
Sum of electronic and thermal Free Energies -3898.885917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 31.7344 29.2099 43.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.9024 -165.5254 -155.5731 -4.1098 -7.9673 197.0558

JOB |

Energies

Energy Value Units
SCF Done: -3899.60905119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3622 31.4456 28.9126 42.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.6525 -170.6324 -159.6944 -5.1139 -8.9893 191.7243

JOB |

Energies

Energy Value Units
SCF Done: -3899.60905119 Eh
Zero-point correction 0.831946 Eh
Thermal correction to Energy 0.899577 Eh
Thermal correction to Enthalpy 0.900522 Eh
Thermal correction to Gibbs Free Energy 0.724088 Eh
Sum of electronic and zero-point Energies -3898.777105 Eh
Sum of electronic and thermal Energies -3898.709474 Eh
Sum of electronic and thermal Enthalpies -3898.708530 Eh
Sum of electronic and thermal Free Energies -3898.884963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3621 31.4455 28.9126 42.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.6525 -170.6340 -159.6941 -5.1135 -8.9892 191.7237

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