GENERAL INFO

Title: 000142510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 3 P 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: -2090.23288506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2951 -0.0561 -0.1878 4.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0600 -80.0283 -85.8025 -0.0016 0.9451 -0.2349

JOB |

Energies

Energy Value Units
SCF Done: -2090.23288219 Eh
Zero-point correction 0.080340 Eh
Thermal correction to Energy 0.092099 Eh
Thermal correction to Enthalpy 0.093043 Eh
Thermal correction to Gibbs Free Energy 0.040235 Eh
Sum of electronic and zero-point Energies -2090.152542 Eh
Sum of electronic and thermal Energies -2090.140783 Eh
Sum of electronic and thermal Enthalpies -2090.139839 Eh
Sum of electronic and thermal Free Energies -2090.192647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2975 -0.0035 0.1326 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2666 -80.0177 -85.8387 0.0010 -0.8341 0.0079

Report data Creative Commons License
This HTML file Creative Commons License