GENERAL INFO

Title: TSD1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64706
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 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: -908.899747538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0940 -0.9191 0.6813 1.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8975 -38.8831 -97.9165 5.5139 0.9334 4.1818

JOB |

Energies

Energy Value Units
SCF Done: -908.901172079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0988 -2.0337 0.6025 2.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8592 -40.8513 -97.8387 6.0445 1.1176 4.8010

JOB |

Energies

Energy Value Units
SCF Done: -908.901172078 Eh
Zero-point correction 0.283642 Eh
Thermal correction to Energy 0.303026 Eh
Thermal correction to Enthalpy 0.303970 Eh
Thermal correction to Gibbs Free Energy 0.233683 Eh
Sum of electronic and zero-point Energies -908.617530 Eh
Sum of electronic and thermal Energies -908.598146 Eh
Sum of electronic and thermal Enthalpies -908.597202 Eh
Sum of electronic and thermal Free Energies -908.667489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0988 -2.0337 0.6025 2.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8592 -40.8513 -97.8387 6.0445 1.1176 4.8010

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