GENERAL INFO

Title: 2-B10Br9Ar_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305103
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: ArB10Br9
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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -23944.9285470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1762 1.4853 0.0000 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4709 -273.3222 -265.3774 3.6826 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23944.9285470 Eh
Zero-point correction 0.053065 Eh
Thermal correction to Energy 0.078010 Eh
Thermal correction to Enthalpy 0.078954 Eh
Thermal correction to Gibbs Free Energy -0.008463 Eh
Sum of electronic and zero-point Energies -23944.875482 Eh
Sum of electronic and thermal Energies -23944.850537 Eh
Sum of electronic and thermal Enthalpies -23944.849593 Eh
Sum of electronic and thermal Free Energies -23944.937010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1762 1.4853 0.0000 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4709 -273.3222 -265.3774 3.6826 0.0000 0.0000

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