GENERAL INFO

Title: 000137825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70697
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: -1048.50732638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8082 0.0008 -0.1045 0.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2536 -99.1199 -106.3131 -0.1785 -2.5976 -0.5797

JOB |

Energies

Energy Value Units
SCF Done: -1048.50729978 Eh
Zero-point correction 0.300922 Eh
Thermal correction to Energy 0.321326 Eh
Thermal correction to Enthalpy 0.322270 Eh
Thermal correction to Gibbs Free Energy 0.249947 Eh
Sum of electronic and zero-point Energies -1048.206378 Eh
Sum of electronic and thermal Energies -1048.185973 Eh
Sum of electronic and thermal Enthalpies -1048.185029 Eh
Sum of electronic and thermal Free Energies -1048.257353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8042 -0.0074 0.1293 0.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8546 -99.0802 -106.5260 -0.1104 2.5078 0.2312

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