GENERAL INFO

Title: R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216153
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C18H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1176.06345630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7231 3.4036 0.5033 3.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1995 -104.0042 -124.1759 -7.4014 0.3647 1.9124

JOB |

Energies

Energy Value Units
SCF Done: -1176.06345630 Eh
Zero-point correction 0.337518 Eh
Thermal correction to Energy 0.359986 Eh
Thermal correction to Enthalpy 0.360930 Eh
Thermal correction to Gibbs Free Energy 0.281702 Eh
Sum of electronic and zero-point Energies -1175.725939 Eh
Sum of electronic and thermal Energies -1175.703470 Eh
Sum of electronic and thermal Enthalpies -1175.702526 Eh
Sum of electronic and thermal Free Energies -1175.781755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7231 3.4036 0.5033 3.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1995 -104.0042 -124.1759 -7.4015 0.3647 1.9124

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