GENERAL INFO

Title: TSC1-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64709
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H19AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -869.572930206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6135 1.1117 -0.6714 2.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8057 -25.0151 -91.3443 4.0779 -1.0363 -4.0721

JOB |

Energies

Energy Value Units
SCF Done: -869.574615707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2462 1.5237 -0.8431 2.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4907 -24.8341 -90.7788 5.2418 -0.9602 -5.8068

JOB |

Energies

Energy Value Units
SCF Done: -869.574615707 Eh
Zero-point correction 0.256414 Eh
Thermal correction to Energy 0.274121 Eh
Thermal correction to Enthalpy 0.275065 Eh
Thermal correction to Gibbs Free Energy 0.208637 Eh
Sum of electronic and zero-point Energies -869.318202 Eh
Sum of electronic and thermal Energies -869.300494 Eh
Sum of electronic and thermal Enthalpies -869.299550 Eh
Sum of electronic and thermal Free Energies -869.365979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2462 1.5237 -0.8431 2.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4907 -24.8342 -90.7788 5.2418 -0.9602 -5.8068

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