GENERAL INFO

Title: TSA7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67174
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: -1344.61348200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4872 7.7680 -3.1066 8.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3787 -20.6055 -146.9383 1.8982 0.9898 -8.7118

JOB |

Energies

Energy Value Units
SCF Done: -1344.61311472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0618 7.6294 -1.9253 8.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9980 -19.4015 -147.1053 4.0250 0.2793 -7.1183

JOB |

Energies

Energy Value Units
SCF Done: -1344.61311472 Eh
Zero-point correction 0.440723 Eh
Thermal correction to Energy 0.471986 Eh
Thermal correction to Enthalpy 0.472931 Eh
Thermal correction to Gibbs Free Energy 0.374778 Eh
Sum of electronic and zero-point Energies -1344.172392 Eh
Sum of electronic and thermal Energies -1344.141128 Eh
Sum of electronic and thermal Enthalpies -1344.140184 Eh
Sum of electronic and thermal Free Energies -1344.238337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0618 7.6294 -1.9253 8.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9981 -19.4015 -147.1054 4.0250 0.2793 -7.1183

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