GENERAL INFO

Title: 000069849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -640.212118048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1985 0.0201 0.0000 0.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7542 -64.6984 -73.4079 -0.1152 0.0000 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -640.212120823 Eh
Zero-point correction 0.199337 Eh
Thermal correction to Energy 0.211810 Eh
Thermal correction to Enthalpy 0.212754 Eh
Thermal correction to Gibbs Free Energy 0.160410 Eh
Sum of electronic and zero-point Energies -640.012784 Eh
Sum of electronic and thermal Energies -640.000311 Eh
Sum of electronic and thermal Enthalpies -639.999366 Eh
Sum of electronic and thermal Free Energies -640.051711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1985 0.0210 0.0000 0.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8851 -64.6973 -73.4080 -0.1122 0.0005 0.0000

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