GENERAL INFO

Title: TSG1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64698
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: -1100.65817795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5465 -0.6811 -0.1404 4.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4071 -71.1459 -119.3005 10.0576 -0.7535 0.7938

JOB |

Energies

Energy Value Units
SCF Done: -1100.65455778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1528 2.7259 0.2899 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4785 -58.8977 -119.4064 7.7202 -0.9306 0.5700

JOB |

Energies

Energy Value Units
SCF Done: -1100.65455778 Eh
Zero-point correction 0.336776 Eh
Thermal correction to Energy 0.358895 Eh
Thermal correction to Enthalpy 0.359840 Eh
Thermal correction to Gibbs Free Energy 0.283097 Eh
Sum of electronic and zero-point Energies -1100.317782 Eh
Sum of electronic and thermal Energies -1100.295662 Eh
Sum of electronic and thermal Enthalpies -1100.294718 Eh
Sum of electronic and thermal Free Energies -1100.371460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1529 2.7259 0.2899 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4785 -58.8977 -119.4064 7.7202 -0.9307 0.5700

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