GENERAL INFO

Title: TS_U_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216147
Program: Gaussian 16 ES64L-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: -1176.06043407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6756 -1.5293 0.0245 1.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8351 -112.5877 -127.3442 8.1797 -0.1065 0.1057

JOB |

Energies

Energy Value Units
SCF Done: -1176.06043407 Eh
Zero-point correction 0.337602 Eh
Thermal correction to Energy 0.357945 Eh
Thermal correction to Enthalpy 0.358890 Eh
Thermal correction to Gibbs Free Energy 0.285588 Eh
Sum of electronic and zero-point Energies -1175.722832 Eh
Sum of electronic and thermal Energies -1175.702489 Eh
Sum of electronic and thermal Enthalpies -1175.701545 Eh
Sum of electronic and thermal Free Energies -1175.774846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6756 -1.5293 0.0245 1.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8351 -112.5877 -127.3442 8.1797 -0.1065 0.1056

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