GENERAL INFO

Title: /vacuum/complexes sih3-k_new
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 K 1 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -319.603266411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3873 0.0001 0.0000 10.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4051 -31.0088 -31.0093 -0.0003 0.0030 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -319.603266411 Eh
Zero-point correction 0.022031 Eh
Thermal correction to Energy 0.026651 Eh
Thermal correction to Enthalpy 0.027595 Eh
Thermal correction to Gibbs Free Energy -0.005153 Eh
Sum of electronic and zero-point Energies -319.581236 Eh
Sum of electronic and thermal Energies -319.576616 Eh
Sum of electronic and thermal Enthalpies -319.575671 Eh
Sum of electronic and thermal Free Energies -319.608419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3873 0.0001 0.0000 10.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4051 -31.0088 -31.0093 -0.0003 0.0030 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License