GENERAL INFO

Title: 1-B10Cl9Ar_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305134
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: ArB10Cl9
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -4918.98348237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 7.8899 7.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9566 -214.9566 -192.5831 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4918.98348237 Eh
Zero-point correction 0.058898 Eh
Thermal correction to Energy 0.081006 Eh
Thermal correction to Enthalpy 0.081950 Eh
Thermal correction to Gibbs Free Energy 0.007992 Eh
Sum of electronic and zero-point Energies -4918.924584 Eh
Sum of electronic and thermal Energies -4918.902477 Eh
Sum of electronic and thermal Enthalpies -4918.901532 Eh
Sum of electronic and thermal Free Energies -4918.975490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 7.8899 7.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9566 -214.9566 -192.5831 0.0000 0.0000 -0.0000

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