GENERAL INFO

Title: /vacuum/complexes sime3znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 Si 1 Zn 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: -676.339267858 Eh
Zero-point correction 0.146818 Eh
Thermal correction to Energy 0.158796 Eh
Thermal correction to Enthalpy 0.159740 Eh
Thermal correction to Gibbs Free Energy 0.107901 Eh
Sum of electronic and zero-point Energies -676.192450 Eh
Sum of electronic and thermal Energies -676.180472 Eh
Sum of electronic and thermal Enthalpies -676.179528 Eh
Sum of electronic and thermal Free Energies -676.231366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4338 0.0003 0.0012 0.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8335 -56.5012 -56.4988 0.0038 0.0018 -0.0003

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