GENERAL INFO

Title: CargillTSbMeCl2_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320001
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C21H33AlCl2O
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: -2058.15797224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9220 6.4794 4.7775 12.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3552 -187.9528 -172.0358 13.5372 4.0558 -6.0619

JOB |

Energies

Energy Value Units
SCF Done: -2058.15797224 Eh
Zero-point correction 0.500344 Eh
Thermal correction to Energy 0.528335 Eh
Thermal correction to Enthalpy 0.529279 Eh
Thermal correction to Gibbs Free Energy 0.442992 Eh
Sum of electronic and zero-point Energies -2057.657629 Eh
Sum of electronic and thermal Energies -2057.629637 Eh
Sum of electronic and thermal Enthalpies -2057.628693 Eh
Sum of electronic and thermal Free Energies -2057.714980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9220 6.4794 4.7774 12.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3552 -187.9528 -172.0358 13.5372 4.0558 -6.0619

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