GENERAL INFO

Title: 000079093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 5 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: -2667.22208004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2844 1.0995 -0.2097 1.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6930 -92.9866 -90.0203 -1.5370 -0.6763 0.8034

JOB |

Energies

Energy Value Units
SCF Done: -2667.22211256 Eh
Zero-point correction 0.052106 Eh
Thermal correction to Energy 0.063158 Eh
Thermal correction to Enthalpy 0.064102 Eh
Thermal correction to Gibbs Free Energy 0.011994 Eh
Sum of electronic and zero-point Energies -2667.170007 Eh
Sum of electronic and thermal Energies -2667.158955 Eh
Sum of electronic and thermal Enthalpies -2667.158011 Eh
Sum of electronic and thermal Free Energies -2667.210118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2786 1.1129 -0.1324 1.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6392 -93.0229 -89.9151 -1.6151 -0.6774 0.6166

Report data Creative Commons License
This HTML file Creative Commons License