GENERAL INFO

Title: 000140025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 Si 2
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: -973.581422318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.2647 0.0004 0.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6927 -95.7800 -92.6552 -0.0080 -0.1692 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -973.581356547 Eh
Zero-point correction 0.307495 Eh
Thermal correction to Energy 0.328464 Eh
Thermal correction to Enthalpy 0.329408 Eh
Thermal correction to Gibbs Free Energy 0.256798 Eh
Sum of electronic and zero-point Energies -973.273862 Eh
Sum of electronic and thermal Energies -973.252893 Eh
Sum of electronic and thermal Enthalpies -973.251949 Eh
Sum of electronic and thermal Free Energies -973.324559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.2648 -0.0007 0.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7210 -95.8202 -92.6254 0.0009 0.2379 -0.0015

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