GENERAL INFO

Title: 000070445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 Cl 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: -1104.41238536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -2.0449 -2.7489 3.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5711 -87.9538 -91.8120 -0.0133 -0.0251 -4.9485

JOB |

Energies

Energy Value Units
SCF Done: -1104.41235681 Eh
Zero-point correction 0.280166 Eh
Thermal correction to Energy 0.296359 Eh
Thermal correction to Enthalpy 0.297304 Eh
Thermal correction to Gibbs Free Energy 0.235369 Eh
Sum of electronic and zero-point Energies -1104.132191 Eh
Sum of electronic and thermal Energies -1104.115997 Eh
Sum of electronic and thermal Enthalpies -1104.115053 Eh
Sum of electronic and thermal Free Energies -1104.176988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 2.3621 -2.4818 3.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5717 -88.3887 -89.8751 -0.0151 0.0172 4.5109

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