GENERAL INFO

Title: TSA15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67185
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30BrAuO2P
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: -1344.63476592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0429 -8.5931 -0.0981 10.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7853 -103.4915 -140.8390 -1.2018 -18.6215 -0.5341

JOB |

Energies

Energy Value Units
SCF Done: -1344.63476564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0749 -8.6050 -0.1188 10.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8493 -103.4641 -140.7845 -1.1857 -18.6476 -0.6096

JOB |

Energies

Energy Value Units
SCF Done: -1344.63476564 Eh
Zero-point correction 0.440961 Eh
Thermal correction to Energy 0.472128 Eh
Thermal correction to Enthalpy 0.473073 Eh
Thermal correction to Gibbs Free Energy 0.374381 Eh
Sum of electronic and zero-point Energies -1344.193805 Eh
Sum of electronic and thermal Energies -1344.162637 Eh
Sum of electronic and thermal Enthalpies -1344.161693 Eh
Sum of electronic and thermal Free Energies -1344.260385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0749 -8.6050 -0.1188 10.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8493 -103.4641 -140.7846 -1.1858 -18.6476 -0.6097

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