GENERAL INFO

Title: CargillTSaConf2AlMe2Cl_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320008
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C22H36AlClO
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1637.80643574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4044 6.0704 -0.2429 14.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8614 -174.7351 -171.8446 -18.3756 4.6818 -0.0723

JOB |

Energies

Energy Value Units
SCF Done: -1637.80643574 Eh
Zero-point correction 0.533864 Eh
Thermal correction to Energy 0.562887 Eh
Thermal correction to Enthalpy 0.563832 Eh
Thermal correction to Gibbs Free Energy 0.475986 Eh
Sum of electronic and zero-point Energies -1637.272572 Eh
Sum of electronic and thermal Energies -1637.243548 Eh
Sum of electronic and thermal Enthalpies -1637.242604 Eh
Sum of electronic and thermal Free Energies -1637.330449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4044 6.0704 -0.2429 14.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8614 -174.7351 -171.8446 -18.3756 4.6818 -0.0723

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