GENERAL INFO

Title: TSE1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64704
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: -1061.33555824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9595 -1.4640 -0.2322 4.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1990 -70.0778 -112.6881 6.7985 -0.8348 1.8304

JOB |

Energies

Energy Value Units
SCF Done: -1061.33400569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5095 0.3054 -0.0882 3.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1846 -63.4147 -113.6824 4.5219 0.0044 5.7760

JOB |

Energies

Energy Value Units
SCF Done: -1061.33400569 Eh
Zero-point correction 0.309312 Eh
Thermal correction to Energy 0.329971 Eh
Thermal correction to Enthalpy 0.330915 Eh
Thermal correction to Gibbs Free Energy 0.257047 Eh
Sum of electronic and zero-point Energies -1061.024693 Eh
Sum of electronic and thermal Energies -1061.004034 Eh
Sum of electronic and thermal Enthalpies -1061.003090 Eh
Sum of electronic and thermal Free Energies -1061.076959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5095 0.3054 -0.0882 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1845 -63.4147 -113.6824 4.5219 0.0044 5.7760

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