GENERAL INFO

Title: 000138754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -644.960024696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 0.0221 -0.5635 0.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1180 -74.0948 -76.4680 -0.0827 -0.2937 0.2560

JOB |

Energies

Energy Value Units
SCF Done: -644.959978982 Eh
Zero-point correction 0.285347 Eh
Thermal correction to Energy 0.301044 Eh
Thermal correction to Enthalpy 0.301988 Eh
Thermal correction to Gibbs Free Energy 0.243414 Eh
Sum of electronic and zero-point Energies -644.674632 Eh
Sum of electronic and thermal Energies -644.658935 Eh
Sum of electronic and thermal Enthalpies -644.657991 Eh
Sum of electronic and thermal Free Energies -644.716565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 0.0702 0.5593 0.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1277 -74.1509 -76.3736 -0.0237 -0.2764 -0.4692

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