GENERAL INFO

Title: 000061622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 Cl 1 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -751.093828457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5864 0.0016 -0.0016 2.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9444 -28.1440 -28.1433 -0.0024 0.0023 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -751.093828753 Eh
Zero-point correction 0.024764 Eh
Thermal correction to Energy 0.028334 Eh
Thermal correction to Enthalpy 0.029278 Eh
Thermal correction to Gibbs Free Energy -0.000571 Eh
Sum of electronic and zero-point Energies -751.069065 Eh
Sum of electronic and thermal Energies -751.065495 Eh
Sum of electronic and thermal Enthalpies -751.064551 Eh
Sum of electronic and thermal Free Energies -751.094400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5864 0.0021 -0.0006 2.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8878 -28.1428 -28.1445 0.0027 -0.0008 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License