GENERAL INFO

Title: /vacuum/ligands xeb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Xe 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group OH NOp 48

JOB |

Energies

Energy Value Units
SCF Done: -15.5392820587 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016903 Eh
Sum of electronic and zero-point Energies -15.539282 Eh
Sum of electronic and thermal Energies -15.537866 Eh
Sum of electronic and thermal Enthalpies -15.536922 Eh
Sum of electronic and thermal Free Energies -15.556185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4002 -20.4002 -20.4002 0.0000 0.0000 0.0000

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