GENERAL INFO

Title: /vacuum/complexes sime3k
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 K 1 Si 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: -437.574916628 Eh
Zero-point correction 0.109597 Eh
Thermal correction to Energy 0.119274 Eh
Thermal correction to Enthalpy 0.120218 Eh
Thermal correction to Gibbs Free Energy 0.074000 Eh
Sum of electronic and zero-point Energies -437.465319 Eh
Sum of electronic and thermal Energies -437.455643 Eh
Sum of electronic and thermal Enthalpies -437.454699 Eh
Sum of electronic and thermal Free Energies -437.500916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6433 -0.0009 0.0017 8.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2074 -53.3049 -53.2962 -0.0005 0.0020 -0.0013

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