GENERAL INFO

Title: TSF1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64701
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] (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: -1100.65827101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6236 -0.7477 -0.7411 3.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8199 -72.2914 -118.8094 5.9992 -0.7949 0.3333

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Energies

Energy Value Units
SCF Done: -1100.65807433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4537 0.0611 -0.8174 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1205 -68.7681 -119.3784 4.6850 -0.4190 1.9904

JOB |

Energies

Energy Value Units
SCF Done: -1100.65807433 Eh
Zero-point correction 0.336411 Eh
Thermal correction to Energy 0.358746 Eh
Thermal correction to Enthalpy 0.359690 Eh
Thermal correction to Gibbs Free Energy 0.281771 Eh
Sum of electronic and zero-point Energies -1100.321663 Eh
Sum of electronic and thermal Energies -1100.299329 Eh
Sum of electronic and thermal Enthalpies -1100.298385 Eh
Sum of electronic and thermal Free Energies -1100.376303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4537 0.0611 -0.8175 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1207 -68.7681 -119.3784 4.6850 -0.4191 1.9904

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