GENERAL INFO

Title: 000075601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -969.976910824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 1.0633 1.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7188 -93.3953 -87.0506 0.0002 0.0000 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -969.976910825 Eh
Zero-point correction 0.242625 Eh
Thermal correction to Energy 0.259403 Eh
Thermal correction to Enthalpy 0.260347 Eh
Thermal correction to Gibbs Free Energy 0.196446 Eh
Sum of electronic and zero-point Energies -969.734286 Eh
Sum of electronic and thermal Energies -969.717508 Eh
Sum of electronic and thermal Enthalpies -969.716564 Eh
Sum of electronic and thermal Free Energies -969.780465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -1.0633 1.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7188 -93.3953 -87.0333 0.0005 0.0000 -0.0010

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