GENERAL INFO

Title: CargillfinalprodbAlCl2_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320017
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C21H33AlCl2O
Calculation type: Geometry optimization Minimum
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: -2058.23311711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9496 -8.3150 2.2169 8.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0161 -191.8741 -173.7796 4.3737 -3.7617 5.3673

JOB |

Energies

Energy Value Units
SCF Done: -2058.23311711 Eh
Zero-point correction 0.503794 Eh
Thermal correction to Energy 0.532128 Eh
Thermal correction to Enthalpy 0.533072 Eh
Thermal correction to Gibbs Free Energy 0.445675 Eh
Sum of electronic and zero-point Energies -2057.729323 Eh
Sum of electronic and thermal Energies -2057.700989 Eh
Sum of electronic and thermal Enthalpies -2057.700045 Eh
Sum of electronic and thermal Free Energies -2057.787442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9496 -8.3150 2.2169 8.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0161 -191.8741 -173.7796 4.3737 -3.7617 5.3673

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