GENERAL INFO

Title: 000074393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -1328.29234144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5086 -1.3809 0.0495 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2182 -57.6281 -56.5499 5.1581 0.1747 -0.0739

JOB |

Energies

Energy Value Units
SCF Done: -1328.29235863 Eh
Zero-point correction 0.103591 Eh
Thermal correction to Energy 0.113389 Eh
Thermal correction to Enthalpy 0.114333 Eh
Thermal correction to Gibbs Free Energy 0.067632 Eh
Sum of electronic and zero-point Energies -1328.188767 Eh
Sum of electronic and thermal Energies -1328.178970 Eh
Sum of electronic and thermal Enthalpies -1328.178025 Eh
Sum of electronic and thermal Free Energies -1328.224727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7004 1.2951 -0.0047 1.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4171 -56.1035 -56.5468 -3.0658 -0.0111 0.0075

Report data Creative Commons License
This HTML file Creative Commons License