GENERAL INFO

Title: 000136902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -678.233437642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -0.0708 -0.1108 0.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1750 -76.9149 -70.9255 2.2320 0.5600 -1.4570

JOB |

Energies

Energy Value Units
SCF Done: -678.233409388 Eh
Zero-point correction 0.204750 Eh
Thermal correction to Energy 0.217968 Eh
Thermal correction to Enthalpy 0.218912 Eh
Thermal correction to Gibbs Free Energy 0.164522 Eh
Sum of electronic and zero-point Energies -678.028660 Eh
Sum of electronic and thermal Energies -678.015442 Eh
Sum of electronic and thermal Enthalpies -678.014497 Eh
Sum of electronic and thermal Free Energies -678.068888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 -0.1203 0.0503 0.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7600 -71.6283 -76.6518 0.4528 -0.9988 2.4951

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