GENERAL INFO

Title: /B3LYP 5_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478989
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H8B12Br11O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -29000.3391178 Eh

Spin

S^2

S**2 before annihilation = 0.7766

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9858 1.1330 -0.5663 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.8384 -380.5532 -388.4664 3.5598 -0.1353 2.0121

JOB |

Energies

Energy Value Units
SCF Done: -29000.3391178 Eh
Zero-point correction 0.204993 Eh
Thermal correction to Energy 0.240612 Eh
Thermal correction to Enthalpy 0.241557 Eh
Thermal correction to Gibbs Free Energy 0.130372 Eh
Sum of electronic and zero-point Energies -29000.134125 Eh
Sum of electronic and thermal Energies -29000.098505 Eh
Sum of electronic and thermal Enthalpies -29000.097561 Eh
Sum of electronic and thermal Free Energies -29000.208746 Eh

Spin

S^2

S**2 before annihilation = 0.7766

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9858 1.1330 -0.5663 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.8384 -380.5533 -388.4664 3.5598 -0.1353 2.0121

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