GENERAL INFO

Title: TSJ1-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64692
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -830.268388213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2956 0.1286 0.2645 0.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2281 -78.4581 -28.2312 0.7763 0.5810 -2.9581

JOB |

Energies

Energy Value Units
SCF Done: -830.268383783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 0.0997 0.4988 0.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2464 -78.4719 -27.3584 0.7781 0.6033 -3.0567

JOB |

Energies

Energy Value Units
SCF Done: -830.268383783 Eh
Zero-point correction 0.229599 Eh
Thermal correction to Energy 0.245489 Eh
Thermal correction to Enthalpy 0.246433 Eh
Thermal correction to Gibbs Free Energy 0.184705 Eh
Sum of electronic and zero-point Energies -830.038784 Eh
Sum of electronic and thermal Energies -830.022895 Eh
Sum of electronic and thermal Enthalpies -830.021951 Eh
Sum of electronic and thermal Free Energies -830.083678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 0.0997 0.4988 0.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2465 -78.4719 -27.3585 0.7781 0.6033 -3.0567

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