GENERAL INFO

Title: TSN1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64687
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuP
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: -1061.33224630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8890 -3.0470 -2.1923 3.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0124 -92.0415 -68.7740 -3.8751 6.9774 -14.7880

JOB |

Energies

Energy Value Units
SCF Done: -1061.33208189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9683 -3.5136 -1.3261 3.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9116 -90.8755 -66.8887 -4.1742 7.3869 -16.7316

JOB |

Energies

Energy Value Units
SCF Done: -1061.33208189 Eh
Zero-point correction 0.308399 Eh
Thermal correction to Energy 0.329093 Eh
Thermal correction to Enthalpy 0.330038 Eh
Thermal correction to Gibbs Free Energy 0.256248 Eh
Sum of electronic and zero-point Energies -1061.023683 Eh
Sum of electronic and thermal Energies -1061.002988 Eh
Sum of electronic and thermal Enthalpies -1061.002044 Eh
Sum of electronic and thermal Free Energies -1061.075834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9683 -3.5136 -1.3261 3.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9116 -90.8754 -66.8887 -4.1742 7.3869 -16.7316

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