GENERAL INFO

Title: tsArot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60491
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H29AuO5P
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1 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: -1670.84989707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0143 7.8618 2.2384 10.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8903 -52.2923 -165.5145 -36.6382 -14.2016 -2.3073

JOB |

Energies

Energy Value Units
SCF Done: -1670.84989707 Eh
Zero-point correction 0.468307 Eh
Thermal correction to Energy 0.500297 Eh
Thermal correction to Enthalpy 0.501241 Eh
Thermal correction to Gibbs Free Energy 0.400145 Eh
Sum of electronic and zero-point Energies -1670.381590 Eh
Sum of electronic and thermal Energies -1670.349600 Eh
Sum of electronic and thermal Enthalpies -1670.348656 Eh
Sum of electronic and thermal Free Energies -1670.449752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0143 7.8618 2.2384 10.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8903 -52.2922 -165.5145 -36.6383 -14.2017 -2.3072

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