GENERAL INFO

Title: /vacuum/complexes sime3tame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 21 Si 1 Ta 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -625.927258552 Eh
Zero-point correction 0.252553 Eh
Thermal correction to Energy 0.272019 Eh
Thermal correction to Enthalpy 0.272963 Eh
Thermal correction to Gibbs Free Energy 0.204500 Eh
Sum of electronic and zero-point Energies -625.674706 Eh
Sum of electronic and thermal Energies -625.655239 Eh
Sum of electronic and thermal Enthalpies -625.654295 Eh
Sum of electronic and thermal Free Energies -625.722758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9287 0.0078 0.0156 0.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0102 -92.6179 -92.6246 0.0380 0.0194 0.0048

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