GENERAL INFO

Title: CargillTSaConf1AlMe2Cl_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320009
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: -1637.80947238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4655 8.4133 -4.6221 14.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2096 -180.4630 -169.2065 19.3274 -5.7089 5.3244

JOB |

Energies

Energy Value Units
SCF Done: -1637.80947238 Eh
Zero-point correction 0.533748 Eh
Thermal correction to Energy 0.562778 Eh
Thermal correction to Enthalpy 0.563722 Eh
Thermal correction to Gibbs Free Energy 0.475628 Eh
Sum of electronic and zero-point Energies -1637.275725 Eh
Sum of electronic and thermal Energies -1637.246695 Eh
Sum of electronic and thermal Enthalpies -1637.245751 Eh
Sum of electronic and thermal Free Energies -1637.333844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4655 8.4133 -4.6221 14.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2096 -180.4630 -169.2065 19.3274 -5.7089 5.3244

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