GENERAL INFO

Title: TSA2-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64712
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuP
Calculation type: Geometry optimization Minimum
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

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: -830.260622463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7974 4.7356 -0.3198 5.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9661 -7.1020 -85.0202 -1.0229 0.5446 -3.8535

JOB |

Energies

Energy Value Units
SCF Done: -830.257357534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7974 8.2294 -0.0072 9.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4868 11.8123 -85.7813 -4.1216 -1.4371 -3.6208

JOB |

Energies

Energy Value Units
SCF Done: -830.257357534 Eh
Zero-point correction 0.228378 Eh
Thermal correction to Energy 0.243593 Eh
Thermal correction to Enthalpy 0.244537 Eh
Thermal correction to Gibbs Free Energy 0.184084 Eh
Sum of electronic and zero-point Energies -830.028979 Eh
Sum of electronic and thermal Energies -830.013764 Eh
Sum of electronic and thermal Enthalpies -830.012820 Eh
Sum of electronic and thermal Free Energies -830.073273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7974 8.2295 -0.0072 9.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4868 11.8123 -85.7813 -4.1217 -1.4371 -3.6208

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