GENERAL INFO

Title: 000138013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 24 Si 3
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: -1186.82695862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0086 0.0001 0.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5540 -96.8164 -97.3269 -0.0020 -0.0372 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1186.82698295 Eh
Zero-point correction 0.295611 Eh
Thermal correction to Energy 0.317750 Eh
Thermal correction to Enthalpy 0.318694 Eh
Thermal correction to Gibbs Free Energy 0.244957 Eh
Sum of electronic and zero-point Energies -1186.531372 Eh
Sum of electronic and thermal Energies -1186.509233 Eh
Sum of electronic and thermal Enthalpies -1186.508289 Eh
Sum of electronic and thermal Free Energies -1186.582026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0083 -0.0001 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5537 -96.8165 -97.3274 0.0019 -0.0140 0.0015

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