GENERAL INFO

Title: CargillepoxoniumAlCl2AltConf_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320019
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: -2058.20567258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4282 4.9267 4.3294 7.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5977 -177.0184 -172.7997 10.4247 1.7130 -5.2120

JOB |

Energies

Energy Value Units
SCF Done: -2058.20567258 Eh
Zero-point correction 0.503301 Eh
Thermal correction to Energy 0.531450 Eh
Thermal correction to Enthalpy 0.532394 Eh
Thermal correction to Gibbs Free Energy 0.445884 Eh
Sum of electronic and zero-point Energies -2057.702371 Eh
Sum of electronic and thermal Energies -2057.674223 Eh
Sum of electronic and thermal Enthalpies -2057.673279 Eh
Sum of electronic and thermal Free Energies -2057.759789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4282 4.9267 4.3294 7.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5977 -177.0184 -172.7997 10.4247 1.7130 -5.2120

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