GENERAL INFO

Title: TSA7-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67176
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30BrAuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1344.60836019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3007 4.9561 -3.4301 6.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3398 -35.9841 -158.1327 -2.5243 -6.3873 -25.8453

JOB |

Energies

Energy Value Units
SCF Done: -1344.60836019 Eh
Zero-point correction 0.440959 Eh
Thermal correction to Energy 0.471954 Eh
Thermal correction to Enthalpy 0.472898 Eh
Thermal correction to Gibbs Free Energy 0.375213 Eh
Sum of electronic and zero-point Energies -1344.167401 Eh
Sum of electronic and thermal Energies -1344.136406 Eh
Sum of electronic and thermal Enthalpies -1344.135462 Eh
Sum of electronic and thermal Free Energies -1344.233147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3007 4.9561 -3.4301 6.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3398 -35.9842 -158.1327 -2.5244 -6.3873 -25.8453

JOB |

Energies

Energy Value Units
SCF Done: -1344.60842172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2431 5.2757 -3.5161 6.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7544 -34.7554 -157.8979 -2.4702 -6.3345 -26.1628

JOB |

Energies

Energy Value Units
SCF Done: -1344.60842172 Eh
Zero-point correction 0.440653 Eh
Thermal correction to Energy 0.471808 Eh
Thermal correction to Enthalpy 0.472752 Eh
Thermal correction to Gibbs Free Energy 0.374271 Eh
Sum of electronic and zero-point Energies -1344.167769 Eh
Sum of electronic and thermal Energies -1344.136614 Eh
Sum of electronic and thermal Enthalpies -1344.135670 Eh
Sum of electronic and thermal Free Energies -1344.234151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2431 5.2757 -3.5161 6.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7544 -34.7554 -157.8979 -2.4702 -6.3345 -26.1628

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