GENERAL INFO

Title: A-TSInt3a-4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H60F12AuNO2P
Calculation type: Geometry optimization TS
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -4241.19083258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9415 34.8241 33.2269 48.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.0427 -149.3476 -156.9679 -15.0306 -27.0826 247.4513

JOB |

Energies

Energy Value Units
SCF Done: -4241.19083258 Eh
Zero-point correction 1.057354 Eh
Thermal correction to Energy 1.134747 Eh
Thermal correction to Enthalpy 1.135691 Eh
Thermal correction to Gibbs Free Energy 0.943003 Eh
Sum of electronic and zero-point Energies -4240.133479 Eh
Sum of electronic and thermal Energies -4240.056086 Eh
Sum of electronic and thermal Enthalpies -4240.055141 Eh
Sum of electronic and thermal Free Energies -4240.247829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9415 34.8240 33.2269 48.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.0424 -149.3481 -156.9674 -15.0309 -27.0826 247.4513

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