GENERAL INFO

Title: 000142239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1200.64062156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.1277 0.0026 0.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2482 -113.7839 -127.8993 0.0186 -0.0208 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1200.64062142 Eh
Zero-point correction 0.320357 Eh
Thermal correction to Energy 0.344189 Eh
Thermal correction to Enthalpy 0.345133 Eh
Thermal correction to Gibbs Free Energy 0.264993 Eh
Sum of electronic and zero-point Energies -1200.320265 Eh
Sum of electronic and thermal Energies -1200.296433 Eh
Sum of electronic and thermal Enthalpies -1200.295488 Eh
Sum of electronic and thermal Free Energies -1200.375628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.1277 0.0026 0.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2482 -113.8487 -127.8993 0.0151 0.0078 0.0051

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