GENERAL INFO

Title: TSB2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87704
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
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: -1305.15266750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4075 -7.8693 -3.9890 10.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1446 -128.5691 -105.2080 -10.4150 -16.8585 -15.4824

JOB |

Energies

Energy Value Units
SCF Done: -1305.14244012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3092 -7.1626 -5.3246 9.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5311 -128.6206 -106.2766 -8.6298 -27.6439 -15.4913

JOB |

Energies

Energy Value Units
SCF Done: -1305.14244012 Eh
Zero-point correction 0.349958 Eh
Thermal correction to Energy 0.373710 Eh
Thermal correction to Enthalpy 0.374654 Eh
Thermal correction to Gibbs Free Energy 0.294245 Eh
Sum of electronic and zero-point Energies -1304.792482 Eh
Sum of electronic and thermal Energies -1304.768730 Eh
Sum of electronic and thermal Enthalpies -1304.767786 Eh
Sum of electronic and thermal Free Energies -1304.848195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3092 -7.1626 -5.3246 9.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5311 -128.6206 -106.2767 -8.6298 -27.6439 -15.4913

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