GENERAL INFO

Title: 000262839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16Cl2Si
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: -1485.24968106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3931 1.9737 0.2965 3.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6128 -90.0044 -80.4950 0.0443 0.7368 -1.2424

JOB |

Energies

Energy Value Units
SCF Done: -1485.24966073 Eh
Zero-point correction 0.214021 Eh
Thermal correction to Energy 0.229482 Eh
Thermal correction to Enthalpy 0.230426 Eh
Thermal correction to Gibbs Free Energy 0.168693 Eh
Sum of electronic and zero-point Energies -1485.035639 Eh
Sum of electronic and thermal Energies -1485.020179 Eh
Sum of electronic and thermal Enthalpies -1485.019234 Eh
Sum of electronic and thermal Free Energies -1485.080968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2886 -2.0987 0.2616 3.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7824 -89.4247 -80.4693 -0.8250 -0.5143 1.1662

Report data Creative Commons License
This HTML file Creative Commons License