GENERAL INFO

Title: TSB2aiso_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87703
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
Calculation type: Geometry optimization TS
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

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: -1305.13205289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2208 -3.6049 -4.4818 6.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7045 -136.0385 -100.4707 -1.2322 46.9777 -15.1473

JOB |

Energies

Energy Value Units
SCF Done: -1305.13205289 Eh
Zero-point correction 0.347568 Eh
Thermal correction to Energy 0.372258 Eh
Thermal correction to Enthalpy 0.373202 Eh
Thermal correction to Gibbs Free Energy 0.289113 Eh
Sum of electronic and zero-point Energies -1304.784485 Eh
Sum of electronic and thermal Energies -1304.759795 Eh
Sum of electronic and thermal Enthalpies -1304.758851 Eh
Sum of electronic and thermal Free Energies -1304.842939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2209 -3.6049 -4.4819 6.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7045 -136.0385 -100.4707 -1.2322 46.9778 -15.1473

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