GENERAL INFO

Title: 000144510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -600.823894322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3870 -0.4710 -0.0020 0.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9865 -59.0947 -63.5958 -0.8851 -0.0034 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -600.823894849 Eh
Zero-point correction 0.166129 Eh
Thermal correction to Energy 0.179714 Eh
Thermal correction to Enthalpy 0.180658 Eh
Thermal correction to Gibbs Free Energy 0.124244 Eh
Sum of electronic and zero-point Energies -600.657766 Eh
Sum of electronic and thermal Energies -600.644181 Eh
Sum of electronic and thermal Enthalpies -600.643237 Eh
Sum of electronic and thermal Free Energies -600.699651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3854 -0.4724 -0.0052 0.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3229 -59.0695 -63.5960 -1.0715 -0.0025 -0.0013

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