GENERAL INFO

Title: TSInt6b_int7b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C18H33AuOP
Calculation type: Geometry optimization Minimum
Method(s): RM06 - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1257.32681732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8727 1.3748 5.2460 11.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5425 -133.5861 -129.2272 7.3758 -5.4810 12.9059

JOB |

Energies

Energy Value Units
SCF Done: -1257.32681732 Eh
Zero-point correction 0.471881 Eh
Thermal correction to Energy 0.498815 Eh
Thermal correction to Enthalpy 0.499759 Eh
Thermal correction to Gibbs Free Energy 0.415620 Eh
Sum of electronic and zero-point Energies -1256.854937 Eh
Sum of electronic and thermal Energies -1256.828003 Eh
Sum of electronic and thermal Enthalpies -1256.827058 Eh
Sum of electronic and thermal Free Energies -1256.911197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8727 1.3748 5.2460 11.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5425 -133.5861 -129.2271 7.3758 -5.4810 12.9060

JOB |

Energies

Energy Value Units
SCF Done: -1257.32802350 Eh
Zero-point correction 0.471876 Eh
Thermal correction to Energy 0.498820 Eh
Thermal correction to Enthalpy 0.499764 Eh
Thermal correction to Gibbs Free Energy 0.415640 Eh
Sum of electronic and zero-point Energies -1256.856148 Eh
Sum of electronic and thermal Energies -1256.829203 Eh
Sum of electronic and thermal Enthalpies -1256.828259 Eh
Sum of electronic and thermal Free Energies -1256.912383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2066 1.4624 4.4599 11.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8713 -135.1924 -128.8779 7.4425 -2.0697 13.3331

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