GENERAL INFO

Title: TSA1-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64714
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: -830.250995596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2361 0.5511 -0.5507 2.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3663 -21.6936 -85.1040 1.2095 0.4774 -3.9179

JOB |

Energies

Energy Value Units
SCF Done: -830.251140849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0869 1.1126 -0.6018 2.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7214 -20.8671 -84.7145 1.6665 0.7805 -4.5349

JOB |

Energies

Energy Value Units
SCF Done: -830.251140849 Eh
Zero-point correction 0.228986 Eh
Thermal correction to Energy 0.245168 Eh
Thermal correction to Enthalpy 0.246112 Eh
Thermal correction to Gibbs Free Energy 0.182939 Eh
Sum of electronic and zero-point Energies -830.022155 Eh
Sum of electronic and thermal Energies -830.005973 Eh
Sum of electronic and thermal Enthalpies -830.005029 Eh
Sum of electronic and thermal Free Energies -830.068202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0869 1.1126 -0.6018 2.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7214 -20.8671 -84.7145 1.6665 0.7805 -4.5349

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