GENERAL INFO

Title: tsZ-C3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60571
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H27AuO4P
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: -1556.31361571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 3.4895 -0.2290 3.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6454 -101.4375 -138.5628 4.3185 5.4300 15.9471

JOB |

Energies

Energy Value Units
SCF Done: -1556.31361571 Eh
Zero-point correction 0.435153 Eh
Thermal correction to Energy 0.464159 Eh
Thermal correction to Enthalpy 0.465104 Eh
Thermal correction to Gibbs Free Energy 0.373172 Eh
Sum of electronic and zero-point Energies -1555.878462 Eh
Sum of electronic and thermal Energies -1555.849456 Eh
Sum of electronic and thermal Enthalpies -1555.848512 Eh
Sum of electronic and thermal Free Energies -1555.940443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 3.4895 -0.2291 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6453 -101.4374 -138.5628 4.3184 5.4300 15.9472

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