GENERAL INFO

Title: 000260885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18Cl2Si
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: -1524.51100849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4656 4.3681 -1.2304 4.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4189 -98.3084 -90.4548 0.4679 2.9186 0.3523

JOB |

Energies

Energy Value Units
SCF Done: -1524.51097844 Eh
Zero-point correction 0.240983 Eh
Thermal correction to Energy 0.257968 Eh
Thermal correction to Enthalpy 0.258912 Eh
Thermal correction to Gibbs Free Energy 0.193547 Eh
Sum of electronic and zero-point Energies -1524.269995 Eh
Sum of electronic and thermal Energies -1524.253010 Eh
Sum of electronic and thermal Enthalpies -1524.252066 Eh
Sum of electronic and thermal Free Energies -1524.317431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5812 -4.2909 -1.4352 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8612 -96.1731 -90.0853 0.1277 -3.0886 -0.2517

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