GENERAL INFO

Title: CargillTSbConf2AlMe2Cl_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320003
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: -1637.80613064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0335 5.2958 -6.1428 14.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4704 -176.0319 -169.2282 -15.4807 5.4301 8.0123

JOB |

Energies

Energy Value Units
SCF Done: -1637.80613064 Eh
Zero-point correction 0.533812 Eh
Thermal correction to Energy 0.562788 Eh
Thermal correction to Enthalpy 0.563732 Eh
Thermal correction to Gibbs Free Energy 0.475356 Eh
Sum of electronic and zero-point Energies -1637.272319 Eh
Sum of electronic and thermal Energies -1637.243343 Eh
Sum of electronic and thermal Enthalpies -1637.242398 Eh
Sum of electronic and thermal Free Energies -1637.330774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0335 5.2958 -6.1428 14.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4704 -176.0319 -169.2282 -15.4807 5.4301 8.0123

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