GENERAL INFO

Title: TSQ4-7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64682
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
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: -1139.97393690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 1.9052 2.1002 2.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7707 -109.9855 -62.6621 -0.1991 -0.2067 3.2474

JOB |

Energies

Energy Value Units
SCF Done: -1139.97363311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8979 0.5249 3.0045 3.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5978 -112.3628 -58.5875 -0.8743 0.2925 1.6130

JOB |

Energies

Energy Value Units
SCF Done: -1139.97363311 Eh
Zero-point correction 0.365120 Eh
Thermal correction to Energy 0.387856 Eh
Thermal correction to Enthalpy 0.388800 Eh
Thermal correction to Gibbs Free Energy 0.311922 Eh
Sum of electronic and zero-point Energies -1139.608513 Eh
Sum of electronic and thermal Energies -1139.585777 Eh
Sum of electronic and thermal Enthalpies -1139.584833 Eh
Sum of electronic and thermal Free Energies -1139.661711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8979 0.5249 3.0045 3.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5978 -112.3628 -58.5875 -0.8744 0.2925 1.6130

Report data Creative Commons License
This HTML file Creative Commons License