GENERAL INFO

Title: TSE6bN-NOPROTODEMET
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87625
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H17AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1073.68966661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8183 -2.7133 -9.8782 11.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1618 -111.5603 -81.3144 -7.8686 -20.3615 -7.4433

JOB |

Energies

Energy Value Units
SCF Done: -1073.68647287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1461 -2.8773 -9.1605 11.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3657 -110.9723 -76.2546 -8.7605 -25.1247 -7.8647

JOB |

Energies

Energy Value Units
SCF Done: -1073.68647287 Eh
Zero-point correction 0.259268 Eh
Thermal correction to Energy 0.277209 Eh
Thermal correction to Enthalpy 0.278154 Eh
Thermal correction to Gibbs Free Energy 0.211393 Eh
Sum of electronic and zero-point Energies -1073.427205 Eh
Sum of electronic and thermal Energies -1073.409263 Eh
Sum of electronic and thermal Enthalpies -1073.408319 Eh
Sum of electronic and thermal Free Energies -1073.475080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1461 -2.8773 -9.1605 11.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3658 -110.9723 -76.2546 -8.7605 -25.1247 -7.8647

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