GENERAL INFO

Title: CargillTSbConf1AlMe2Cl_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320004
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: -1637.80888181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7065 5.5765 -1.1166 13.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8654 -174.5271 -171.9922 -19.4000 -5.1689 1.0127

JOB |

Energies

Energy Value Units
SCF Done: -1637.80888181 Eh
Zero-point correction 0.534156 Eh
Thermal correction to Energy 0.562890 Eh
Thermal correction to Enthalpy 0.563834 Eh
Thermal correction to Gibbs Free Energy 0.476592 Eh
Sum of electronic and zero-point Energies -1637.274725 Eh
Sum of electronic and thermal Energies -1637.245992 Eh
Sum of electronic and thermal Enthalpies -1637.245048 Eh
Sum of electronic and thermal Free Energies -1637.332290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7065 5.5765 -1.1166 13.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8654 -174.5271 -171.9922 -19.4000 -5.1689 1.0127

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