GENERAL INFO

Title: TS_O_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216151
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C18H21AuOP
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: -1251.29917723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9892 -0.8410 -3.0784 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8470 -113.5576 -142.3349 2.3661 3.2488 -2.9524

JOB |

Energies

Energy Value Units
SCF Done: -1251.29917723 Eh
Zero-point correction 0.341646 Eh
Thermal correction to Energy 0.363966 Eh
Thermal correction to Enthalpy 0.364910 Eh
Thermal correction to Gibbs Free Energy 0.287189 Eh
Sum of electronic and zero-point Energies -1250.957531 Eh
Sum of electronic and thermal Energies -1250.935212 Eh
Sum of electronic and thermal Enthalpies -1250.934267 Eh
Sum of electronic and thermal Free Energies -1251.011988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9892 -0.8410 -3.0784 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8469 -113.5576 -142.3349 2.3661 3.2489 -2.9523

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