GENERAL INFO

Title: II
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320156
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C14H11AlBrCl3NO2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4940.94940738 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4940.94940738 Eh

Energy Value Units
HF -4940.9494074 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4940.94940738 Eh
Zero-point correction 0.225190 Eh
Thermal correction to Energy 0.247205 Eh
Thermal correction to Enthalpy 0.248149 Eh
Thermal correction to Gibbs Free Energy 0.168320 Eh
Sum of electronic and zero-point Energies -4940.724218 Eh
Sum of electronic and thermal Energies -4940.702203 Eh
Sum of electronic and thermal Enthalpies -4940.701258 Eh
Sum of electronic and thermal Free Energies -4940.781088 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5408 1.7562 -1.5826 18.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1352 -168.9142 -170.8547 4.1521 3.3677 8.1851

JOB |

Energies

Energy Value Units
SCF Done: -4940.94940738 Eh

Energy Value Units
HF -4940.9494074 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4940.94940738 Eh

Energy Value Units
HF -4940.9494074 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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