GENERAL INFO

Title: 000077646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -946.192491270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2740 -0.9917 1.9704 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9785 -56.2636 -60.5126 2.4573 -3.7985 1.0608

JOB |

Energies

Energy Value Units
SCF Done: -946.192488984 Eh
Zero-point correction 0.144963 Eh
Thermal correction to Energy 0.155918 Eh
Thermal correction to Enthalpy 0.156862 Eh
Thermal correction to Gibbs Free Energy 0.107943 Eh
Sum of electronic and zero-point Energies -946.047526 Eh
Sum of electronic and thermal Energies -946.036571 Eh
Sum of electronic and thermal Enthalpies -946.035627 Eh
Sum of electronic and thermal Free Energies -946.084546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6077 1.7737 0.3047 3.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8585 -58.5923 -56.7181 2.2524 0.0851 -1.5298

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