GENERAL INFO

Title: 000087481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -947.357957230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9839 0.0315 -1.1685 2.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0548 -59.2144 -60.8036 -0.1079 6.3847 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -947.357951586 Eh
Zero-point correction 0.165571 Eh
Thermal correction to Energy 0.176897 Eh
Thermal correction to Enthalpy 0.177842 Eh
Thermal correction to Gibbs Free Energy 0.126734 Eh
Sum of electronic and zero-point Energies -947.192380 Eh
Sum of electronic and thermal Energies -947.181054 Eh
Sum of electronic and thermal Enthalpies -947.180110 Eh
Sum of electronic and thermal Free Energies -947.231218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0677 -0.0297 1.0128 2.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1959 -59.2157 -59.7802 0.1011 -5.2263 0.0001

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