GENERAL INFO

Title: 000087747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1061.16871361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0494 -0.0875 -0.2063 0.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8268 -120.6604 -125.8784 1.6634 0.4991 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -1061.16868318 Eh
Zero-point correction 0.310493 Eh
Thermal correction to Energy 0.329955 Eh
Thermal correction to Enthalpy 0.330899 Eh
Thermal correction to Gibbs Free Energy 0.259488 Eh
Sum of electronic and zero-point Energies -1060.858190 Eh
Sum of electronic and thermal Energies -1060.838728 Eh
Sum of electronic and thermal Enthalpies -1060.837784 Eh
Sum of electronic and thermal Free Energies -1060.909196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 -0.1112 -0.1985 0.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5844 -121.9854 -125.7810 -0.3869 0.4051 -0.6607

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