GENERAL INFO

Title: 000074598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1099.58939400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 -2.2072 -0.6685 2.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3862 -84.1718 -80.0378 5.9315 1.6915 4.0605

JOB |

Energies

Energy Value Units
SCF Done: -1099.58939024 Eh
Zero-point correction 0.191236 Eh
Thermal correction to Energy 0.204617 Eh
Thermal correction to Enthalpy 0.205561 Eh
Thermal correction to Gibbs Free Energy 0.149592 Eh
Sum of electronic and zero-point Energies -1099.398154 Eh
Sum of electronic and thermal Energies -1099.384773 Eh
Sum of electronic and thermal Enthalpies -1099.383829 Eh
Sum of electronic and thermal Free Energies -1099.439798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6198 2.2160 -0.2754 2.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2224 -79.8300 -81.7328 6.1400 0.6153 -3.8047

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