GENERAL INFO

Title: 000139544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -830.499691992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5688 -0.0001 0.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8410 -83.6960 -101.9958 0.0001 0.0000 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -830.499691993 Eh
Zero-point correction 0.231553 Eh
Thermal correction to Energy 0.245604 Eh
Thermal correction to Enthalpy 0.246548 Eh
Thermal correction to Gibbs Free Energy 0.191146 Eh
Sum of electronic and zero-point Energies -830.268139 Eh
Sum of electronic and thermal Energies -830.254088 Eh
Sum of electronic and thermal Enthalpies -830.253144 Eh
Sum of electronic and thermal Free Energies -830.308546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5688 0.0001 0.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8410 -83.9399 -101.9958 0.0000 0.0000 0.0033

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