GENERAL INFO

Title: /B3LYP 1_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478985
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: HB12I11
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: -3575.64304347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0006 1.0897 1.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.5591 -438.5562 -427.2138 0.0017 0.0002 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -3575.64304347 Eh
Zero-point correction 0.072000 Eh
Thermal correction to Energy 0.100651 Eh
Thermal correction to Enthalpy 0.101595 Eh
Thermal correction to Gibbs Free Energy 0.003269 Eh
Sum of electronic and zero-point Energies -3575.571044 Eh
Sum of electronic and thermal Energies -3575.542393 Eh
Sum of electronic and thermal Enthalpies -3575.541448 Eh
Sum of electronic and thermal Free Energies -3575.639774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0006 1.0897 1.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.5591 -438.5562 -427.2138 0.0017 0.0002 -0.0011

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