GENERAL INFO

Title: TSR3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64680
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -908.807834841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5247 -3.5509 1.0540 4.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8351 -36.5491 -97.2183 -3.9209 1.4372 -2.2774

JOB |

Energies

Energy Value Units
SCF Done: -908.808785192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4356 -3.7096 1.1359 4.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8667 -34.8763 -97.4993 -4.2616 1.0123 -2.6115

JOB |

Energies

Energy Value Units
SCF Done: -908.808785192 Eh
Zero-point correction 0.295875 Eh
Thermal correction to Energy 0.312990 Eh
Thermal correction to Enthalpy 0.313935 Eh
Thermal correction to Gibbs Free Energy 0.249288 Eh
Sum of electronic and zero-point Energies -908.512910 Eh
Sum of electronic and thermal Energies -908.495795 Eh
Sum of electronic and thermal Enthalpies -908.494851 Eh
Sum of electronic and thermal Free Energies -908.559497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4356 -3.7096 1.1359 4.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8667 -34.8763 -97.4993 -4.2616 1.0123 -2.6115

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