GENERAL INFO

Title: /B3LYP 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478984
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B12Br11O
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: -28690.4883079 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0007 2.4646 2.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.1813 -335.6711 -337.3376 -0.2875 0.0237 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -28690.4883079 Eh
Zero-point correction 0.067138 Eh
Thermal correction to Energy 0.095629 Eh
Thermal correction to Enthalpy 0.096573 Eh
Thermal correction to Gibbs Free Energy 0.001666 Eh
Sum of electronic and zero-point Energies -28690.421170 Eh
Sum of electronic and thermal Energies -28690.392679 Eh
Sum of electronic and thermal Enthalpies -28690.391735 Eh
Sum of electronic and thermal Free Energies -28690.486642 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0007 2.4646 2.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.1813 -335.6711 -337.3376 -0.2875 0.0237 0.0062

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