GENERAL INFO

Title: 000076212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 2 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: -1367.50033662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0304 3.0322 0.0027 3.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7624 -68.1391 -60.9695 -0.0286 -2.5733 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -1367.50032129 Eh
Zero-point correction 0.129952 Eh
Thermal correction to Energy 0.141292 Eh
Thermal correction to Enthalpy 0.142237 Eh
Thermal correction to Gibbs Free Energy 0.091579 Eh
Sum of electronic and zero-point Energies -1367.370369 Eh
Sum of electronic and thermal Energies -1367.359029 Eh
Sum of electronic and thermal Enthalpies -1367.358085 Eh
Sum of electronic and thermal Free Energies -1367.408742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 3.0328 0.0007 3.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0499 -66.8066 -60.6822 -0.0011 -1.7745 0.0031

Report data Creative Commons License
This HTML file Creative Commons License