GENERAL INFO

Title: /B3LYP 5_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478978
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: HB12Br11O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -28691.1712064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -1.0454 0.5133 1.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.2461 -338.1496 -331.9376 0.0026 0.0064 4.2872

JOB |

Energies

Energy Value Units
SCF Done: -28691.1712064 Eh
Zero-point correction 0.080864 Eh
Thermal correction to Energy 0.109366 Eh
Thermal correction to Enthalpy 0.110310 Eh
Thermal correction to Gibbs Free Energy 0.017283 Eh
Sum of electronic and zero-point Energies -28691.090342 Eh
Sum of electronic and thermal Energies -28691.061840 Eh
Sum of electronic and thermal Enthalpies -28691.060896 Eh
Sum of electronic and thermal Free Energies -28691.153923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -1.0454 0.5133 1.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.2461 -338.1496 -331.9376 0.0026 0.0064 4.2872

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