GENERAL INFO

Title: TSP1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64685
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H23AuP
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: -1100.64848173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6156 -1.5982 0.1723 1.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0649 -104.8482 -66.4265 0.8560 -7.8949 -5.8524

JOB |

Energies

Energy Value Units
SCF Done: -1100.65425729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1733 -4.8559 1.0589 4.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2619 -99.6129 -58.3876 1.1977 -10.0577 -13.6503

JOB |

Energies

Energy Value Units
SCF Done: -1100.65425729 Eh
Zero-point correction 0.336469 Eh
Thermal correction to Energy 0.358483 Eh
Thermal correction to Enthalpy 0.359427 Eh
Thermal correction to Gibbs Free Energy 0.283245 Eh
Sum of electronic and zero-point Energies -1100.317788 Eh
Sum of electronic and thermal Energies -1100.295775 Eh
Sum of electronic and thermal Enthalpies -1100.294830 Eh
Sum of electronic and thermal Free Energies -1100.371013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1733 -4.8559 1.0589 4.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2618 -99.6129 -58.3877 1.1977 -10.0577 -13.6503

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