GENERAL INFO

Title: /Profile_with_added_AsPh3 TS1_extraAsPh3_cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342849
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C79H60As4Cl2F3AuORh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -13519.3253912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1860 4.4289 2.1739 5.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.2835 -514.2055 -520.2812 6.2412 0.7314 -10.4578

JOB |

Energies

Energy Value Units
SCF Done: -13519.3253912 Eh
Zero-point correction 1.172698 Eh
Thermal correction to Energy 1.257648 Eh
Thermal correction to Enthalpy 1.258592 Eh
Thermal correction to Gibbs Free Energy 1.040497 Eh
Sum of electronic and zero-point Energies -13518.152693 Eh
Sum of electronic and thermal Energies -13518.067744 Eh
Sum of electronic and thermal Enthalpies -13518.066799 Eh
Sum of electronic and thermal Free Energies -13518.284895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1860 4.4289 2.1739 5.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.2836 -514.2056 -520.2814 6.2412 0.7314 -10.4578

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