GENERAL INFO

Title: 000261111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169398
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: -1485.25507848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4581 0.7578 -0.2325 0.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8369 -84.7005 -83.0544 6.6643 2.7005 -0.5323

JOB |

Energies

Energy Value Units
SCF Done: -1485.25504028 Eh
Zero-point correction 0.213779 Eh
Thermal correction to Energy 0.229388 Eh
Thermal correction to Enthalpy 0.230332 Eh
Thermal correction to Gibbs Free Energy 0.168012 Eh
Sum of electronic and zero-point Energies -1485.041262 Eh
Sum of electronic and thermal Energies -1485.025652 Eh
Sum of electronic and thermal Enthalpies -1485.024708 Eh
Sum of electronic and thermal Free Energies -1485.087028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4375 0.7743 0.2172 0.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2983 -84.1327 -82.9961 -5.6741 2.3502 0.4263

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