GENERAL INFO

Title: TS_U_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216149
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C18H21AuP
Calculation type: Geometry optimization TS
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: -1176.04542115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 0.1440 0.0015 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1126 -107.5067 -125.8451 2.3146 -0.0030 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1176.04542115 Eh
Zero-point correction 0.336673 Eh
Thermal correction to Energy 0.358283 Eh
Thermal correction to Enthalpy 0.359228 Eh
Thermal correction to Gibbs Free Energy 0.281251 Eh
Sum of electronic and zero-point Energies -1175.708748 Eh
Sum of electronic and thermal Energies -1175.687138 Eh
Sum of electronic and thermal Enthalpies -1175.686194 Eh
Sum of electronic and thermal Free Energies -1175.764170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 0.1440 0.0014 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1126 -107.5067 -125.8451 2.3146 -0.0030 0.0002

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