GENERAL INFO

Title: 000269922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22Si
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: -644.995907165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0723 0.0680 0.0037 0.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0159 -75.3214 -74.1255 -0.4780 -0.0256 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -644.995920864 Eh
Zero-point correction 0.286116 Eh
Thermal correction to Energy 0.302525 Eh
Thermal correction to Enthalpy 0.303470 Eh
Thermal correction to Gibbs Free Energy 0.241610 Eh
Sum of electronic and zero-point Energies -644.709805 Eh
Sum of electronic and thermal Energies -644.693395 Eh
Sum of electronic and thermal Enthalpies -644.692451 Eh
Sum of electronic and thermal Free Energies -644.754311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0721 0.0683 -0.0021 0.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9839 -75.3180 -74.1240 0.4942 0.0001 0.0019

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