GENERAL INFO

Title: 000136815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1201.94380070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1617 0.0000 0.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1788 -117.9132 -130.7501 -0.0001 -0.0948 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1201.94380086 Eh
Zero-point correction 0.346719 Eh
Thermal correction to Energy 0.369755 Eh
Thermal correction to Enthalpy 0.370699 Eh
Thermal correction to Gibbs Free Energy 0.295267 Eh
Sum of electronic and zero-point Energies -1201.597082 Eh
Sum of electronic and thermal Energies -1201.574046 Eh
Sum of electronic and thermal Enthalpies -1201.573102 Eh
Sum of electronic and thermal Free Energies -1201.648534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1617 0.0000 0.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1782 -117.9590 -130.7507 0.0000 0.0103 0.0000

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