GENERAL INFO

Title: TSR2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64681
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -908.803052319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3869 -1.4150 -0.0074 1.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9334 -89.5365 -97.7234 2.4866 2.1655 -1.0914

JOB |

Energies

Energy Value Units
SCF Done: -908.803847027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1150 -1.5109 -0.1041 1.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0133 -89.8307 -97.7797 1.9960 1.1974 -1.1274

JOB |

Energies

Energy Value Units
SCF Done: -908.803847027 Eh
Zero-point correction 0.294496 Eh
Thermal correction to Energy 0.312668 Eh
Thermal correction to Enthalpy 0.313613 Eh
Thermal correction to Gibbs Free Energy 0.246797 Eh
Sum of electronic and zero-point Energies -908.509351 Eh
Sum of electronic and thermal Energies -908.491179 Eh
Sum of electronic and thermal Enthalpies -908.490234 Eh
Sum of electronic and thermal Free Energies -908.557050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1150 -1.5109 -0.1041 1.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0133 -89.8307 -97.7797 1.9960 1.1974 -1.1274

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