GENERAL INFO

Title: 000025771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -1048.51659539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0398 0.0000 0.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8280 -98.7505 -106.7491 0.0015 0.0001 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1048.51659539 Eh
Zero-point correction 0.299702 Eh
Thermal correction to Energy 0.320353 Eh
Thermal correction to Enthalpy 0.321297 Eh
Thermal correction to Gibbs Free Energy 0.249465 Eh
Sum of electronic and zero-point Energies -1048.216894 Eh
Sum of electronic and thermal Energies -1048.196243 Eh
Sum of electronic and thermal Enthalpies -1048.195299 Eh
Sum of electronic and thermal Free Energies -1048.267130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0398 0.0000 0.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8280 -98.7506 -106.7491 -0.0012 0.0007 0.0000

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