GENERAL INFO

Title: 30-Int4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C11H21AuP
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -908.335138101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5581 2.3895 -2.6503 3.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3454 -59.8303 -90.7380 -33.7660 -10.1548 11.2952

JOB |

Energies

Energy Value Units
SCF Done: -908.335138101 Eh
Zero-point correction 0.292160 Eh
Thermal correction to Energy 0.310238 Eh
Thermal correction to Enthalpy 0.311182 Eh
Thermal correction to Gibbs Free Energy 0.244402 Eh
Sum of electronic and zero-point Energies -908.042978 Eh
Sum of electronic and thermal Energies -908.024900 Eh
Sum of electronic and thermal Enthalpies -908.023956 Eh
Sum of electronic and thermal Free Energies -908.090736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5581 2.3895 -2.6503 3.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3454 -59.8303 -90.7380 -33.7660 -10.1547 11.2952

JOB |

Energies

Energy Value Units
SCF Done: -908.382142047 Eh
Zero-point correction 0.294335 Eh
Thermal correction to Energy 0.311991 Eh
Thermal correction to Enthalpy 0.312935 Eh
Thermal correction to Gibbs Free Energy 0.246277 Eh
Sum of electronic and zero-point Energies -908.087807 Eh
Sum of electronic and thermal Energies -908.070151 Eh
Sum of electronic and thermal Enthalpies -908.069207 Eh
Sum of electronic and thermal Free Energies -908.135865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0838 1.8216 -4.7479 5.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8338 -63.5887 -90.4041 -28.0292 -7.6011 4.6336

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