GENERAL INFO

Title: 000102148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1021.10813335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1338 -0.1741 -2.8170 3.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5522 -62.7320 -75.5328 -0.5169 -8.8065 -0.1509

JOB |

Energies

Energy Value Units
SCF Done: -1021.10816474 Eh
Zero-point correction 0.136095 Eh
Thermal correction to Energy 0.146018 Eh
Thermal correction to Enthalpy 0.146962 Eh
Thermal correction to Gibbs Free Energy 0.098977 Eh
Sum of electronic and zero-point Energies -1020.972070 Eh
Sum of electronic and thermal Energies -1020.962147 Eh
Sum of electronic and thermal Enthalpies -1020.961203 Eh
Sum of electronic and thermal Free Energies -1021.009188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4347 2.1234 1.4417 3.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4954 -69.0573 -66.6961 6.1904 4.4309 -5.0671

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