GENERAL INFO

Title: TS_U_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216148
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: -1176.05930412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6557 -1.6228 0.0076 1.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2618 -113.7797 -127.5552 8.4780 0.0522 -0.0313

JOB |

Energies

Energy Value Units
SCF Done: -1176.05930412 Eh
Zero-point correction 0.337403 Eh
Thermal correction to Energy 0.357722 Eh
Thermal correction to Enthalpy 0.358667 Eh
Thermal correction to Gibbs Free Energy 0.285976 Eh
Sum of electronic and zero-point Energies -1175.721902 Eh
Sum of electronic and thermal Energies -1175.701582 Eh
Sum of electronic and thermal Enthalpies -1175.700638 Eh
Sum of electronic and thermal Free Energies -1175.773328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6557 -1.6228 0.0076 1.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2619 -113.7797 -127.5553 8.4780 0.0522 -0.0313

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