GENERAL INFO

Title: 000140381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -832.898755688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7622 -0.2161 0.1065 0.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5041 -91.3501 -102.1549 0.6380 -3.8908 1.3407

JOB |

Energies

Energy Value Units
SCF Done: -832.898753729 Eh
Zero-point correction 0.273373 Eh
Thermal correction to Energy 0.289671 Eh
Thermal correction to Enthalpy 0.290615 Eh
Thermal correction to Gibbs Free Energy 0.229117 Eh
Sum of electronic and zero-point Energies -832.625381 Eh
Sum of electronic and thermal Energies -832.609083 Eh
Sum of electronic and thermal Enthalpies -832.608139 Eh
Sum of electronic and thermal Free Energies -832.669636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7683 -0.1932 0.1076 0.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1190 -91.3163 -102.1749 0.7164 -4.0034 1.1708

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