GENERAL INFO

Title: CargillTSaMeCl2_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320006
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: -2058.15691424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4517 5.7664 -3.4743 14.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7886 -176.4654 -173.2676 15.7550 -2.5061 3.8010

JOB |

Energies

Energy Value Units
SCF Done: -2058.15691424 Eh
Zero-point correction 0.500489 Eh
Thermal correction to Energy 0.528500 Eh
Thermal correction to Enthalpy 0.529445 Eh
Thermal correction to Gibbs Free Energy 0.443319 Eh
Sum of electronic and zero-point Energies -2057.656425 Eh
Sum of electronic and thermal Energies -2057.628414 Eh
Sum of electronic and thermal Enthalpies -2057.627470 Eh
Sum of electronic and thermal Free Energies -2057.713596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4517 5.7664 -3.4743 14.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7886 -176.4654 -173.2676 15.7550 -2.5061 3.8010

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