GENERAL INFO

Title: TS2_SM9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87724
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H33AuPSi
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -1510.44443091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7606 -1.1791 0.2526 1.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1539 -146.2961 -61.1633 4.1012 10.9882 12.8010

JOB |

Energies

Energy Value Units
SCF Done: -1510.44664710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6848 -1.5674 -1.0551 2.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2237 -149.2822 -67.7108 3.1897 11.9760 9.4043

JOB |

Energies

Energy Value Units
SCF Done: -1510.44664710 Eh
Zero-point correction 0.468770 Eh
Thermal correction to Energy 0.499337 Eh
Thermal correction to Enthalpy 0.500281 Eh
Thermal correction to Gibbs Free Energy 0.404966 Eh
Sum of electronic and zero-point Energies -1509.977877 Eh
Sum of electronic and thermal Energies -1509.947310 Eh
Sum of electronic and thermal Enthalpies -1509.946366 Eh
Sum of electronic and thermal Free Energies -1510.041681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6848 -1.5674 -1.0551 2.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2237 -149.2822 -67.7108 3.1897 11.9760 9.4043

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