GENERAL INFO

Title: 000136666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 30 Si 4
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: -1555.86969646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0015 0.0194 0.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0166 -124.3455 -124.8612 0.2889 0.0030 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1555.86974627 Eh
Zero-point correction 0.369718 Eh
Thermal correction to Energy 0.398635 Eh
Thermal correction to Enthalpy 0.399579 Eh
Thermal correction to Gibbs Free Energy 0.309466 Eh
Sum of electronic and zero-point Energies -1555.500028 Eh
Sum of electronic and thermal Energies -1555.471111 Eh
Sum of electronic and thermal Enthalpies -1555.470167 Eh
Sum of electronic and thermal Free Energies -1555.560281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0015 0.0195 0.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0211 -124.3387 -124.8605 0.3124 0.0024 0.0005

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