GENERAL INFO

Title: TSA9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67172
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30BrAuO2P
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1344.62054752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4118 5.2013 -3.3920 8.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5856 -28.3105 -162.4153 -9.6044 -2.4468 -3.1182

JOB |

Energies

Energy Value Units
SCF Done: -1344.62054752 Eh
Zero-point correction 0.441486 Eh
Thermal correction to Energy 0.472539 Eh
Thermal correction to Enthalpy 0.473484 Eh
Thermal correction to Gibbs Free Energy 0.375451 Eh
Sum of electronic and zero-point Energies -1344.179061 Eh
Sum of electronic and thermal Energies -1344.148008 Eh
Sum of electronic and thermal Enthalpies -1344.147064 Eh
Sum of electronic and thermal Free Energies -1344.245096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4118 5.2013 -3.3920 8.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5856 -28.3105 -162.4153 -9.6045 -2.4468 -3.1181

JOB |

Energies

Energy Value Units
SCF Done: -1344.62047321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6487 5.5203 -3.5091 8.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7861 -27.3184 -162.2937 -9.0993 -2.6682 -3.7791

JOB |

Energies

Energy Value Units
SCF Done: -1344.62047321 Eh
Zero-point correction 0.441293 Eh
Thermal correction to Energy 0.472411 Eh
Thermal correction to Enthalpy 0.473355 Eh
Thermal correction to Gibbs Free Energy 0.374727 Eh
Sum of electronic and zero-point Energies -1344.179181 Eh
Sum of electronic and thermal Energies -1344.148062 Eh
Sum of electronic and thermal Enthalpies -1344.147118 Eh
Sum of electronic and thermal Free Energies -1344.245746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6487 5.5203 -3.5091 8.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7861 -27.3184 -162.2937 -9.0993 -2.6682 -3.7791

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