GENERAL INFO

Title: CO2-AlCl3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320162
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: CAlCl3O2
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1811.07421453 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1811.07421453 Eh

Energy Value Units
HF -1811.0742145 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1811.07421453 Eh
Zero-point correction 0.017987 Eh
Thermal correction to Energy 0.027268 Eh
Thermal correction to Enthalpy 0.028213 Eh
Thermal correction to Gibbs Free Energy -0.021113 Eh
Sum of electronic and zero-point Energies -1811.056228 Eh
Sum of electronic and thermal Energies -1811.046946 Eh
Sum of electronic and thermal Enthalpies -1811.046002 Eh
Sum of electronic and thermal Free Energies -1811.095327 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7538 0.0105 -0.0049 5.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6919 -69.6009 -69.5820 0.0339 0.0217 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1811.07421453 Eh

Energy Value Units
HF -1811.0742145 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1811.07421453 Eh

Energy Value Units
HF -1811.0742145 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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