GENERAL INFO

Title: TS_O_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216150
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: -1251.35120577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5815 -1.3136 0.6451 2.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1338 -113.1506 -133.8612 -4.2449 2.0023 0.9680

JOB |

Energies

Energy Value Units
SCF Done: -1251.35120577 Eh
Zero-point correction 0.343076 Eh
Thermal correction to Energy 0.364572 Eh
Thermal correction to Enthalpy 0.365516 Eh
Thermal correction to Gibbs Free Energy 0.290659 Eh
Sum of electronic and zero-point Energies -1251.008130 Eh
Sum of electronic and thermal Energies -1250.986634 Eh
Sum of electronic and thermal Enthalpies -1250.985690 Eh
Sum of electronic and thermal Free Energies -1251.060547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5815 -1.3136 0.6451 2.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1338 -113.1507 -133.8612 -4.2450 2.0023 0.9680

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