GENERAL INFO

Title: TSInt5b_Int7b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21903
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] (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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1257.30395320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0060 1.1156 7.9032 11.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1355 -104.2012 -138.4375 19.1579 -11.6684 16.2085

JOB |

Energies

Energy Value Units
SCF Done: -1257.30395320 Eh
Zero-point correction 0.471899 Eh
Thermal correction to Energy 0.498559 Eh
Thermal correction to Enthalpy 0.499503 Eh
Thermal correction to Gibbs Free Energy 0.416722 Eh
Sum of electronic and zero-point Energies -1256.832054 Eh
Sum of electronic and thermal Energies -1256.805394 Eh
Sum of electronic and thermal Enthalpies -1256.804450 Eh
Sum of electronic and thermal Free Energies -1256.887231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0059 1.1156 7.9032 11.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1356 -104.2012 -138.4375 19.1579 -11.6684 16.2085

JOB |

Energies

Energy Value Units
SCF Done: -1257.30510119 Eh
Zero-point correction 0.472292 Eh
Thermal correction to Energy 0.499011 Eh
Thermal correction to Enthalpy 0.499955 Eh
Thermal correction to Gibbs Free Energy 0.416084 Eh
Sum of electronic and zero-point Energies -1256.832809 Eh
Sum of electronic and thermal Energies -1256.806091 Eh
Sum of electronic and thermal Enthalpies -1256.805146 Eh
Sum of electronic and thermal Free Energies -1256.889017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6517 0.5365 7.6818 10.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2340 -103.6614 -138.3936 18.7195 -10.7331 16.9170

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