GENERAL INFO

Title: TSC6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67146
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30ClAuO2P
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: -1791.63639859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2913 -1.9290 3.9838 11.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2615 -151.6518 -157.8554 17.9548 -1.2200 -3.6420

JOB |

Energies

Energy Value Units
SCF Done: -1791.63639890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2811 -1.9174 3.9765 11.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3208 -151.6316 -157.8471 17.9849 -1.2554 -3.6411

JOB |

Energies

Energy Value Units
SCF Done: -1791.63639890 Eh
Zero-point correction 0.442009 Eh
Thermal correction to Energy 0.472602 Eh
Thermal correction to Enthalpy 0.473546 Eh
Thermal correction to Gibbs Free Energy 0.376841 Eh
Sum of electronic and zero-point Energies -1791.194390 Eh
Sum of electronic and thermal Energies -1791.163797 Eh
Sum of electronic and thermal Enthalpies -1791.162853 Eh
Sum of electronic and thermal Free Energies -1791.259558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2811 -1.9174 3.9765 11.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3207 -151.6316 -157.8471 17.9849 -1.2554 -3.6411

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