GENERAL INFO

Title: /vacuum/complexes xetame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 Ta 1 Xe 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -231.920761206 Eh
Zero-point correction 0.143862 Eh
Thermal correction to Energy 0.156049 Eh
Thermal correction to Enthalpy 0.156993 Eh
Thermal correction to Gibbs Free Energy 0.103296 Eh
Sum of electronic and zero-point Energies -231.776899 Eh
Sum of electronic and thermal Energies -231.764712 Eh
Sum of electronic and thermal Enthalpies -231.763768 Eh
Sum of electronic and thermal Free Energies -231.817466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6094 0.0000 0.0000 1.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9804 -65.4884 -65.4891 0.0000 0.0000 0.0002

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