GENERAL INFO

Title: 000140416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38 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: -1362.50659241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0083 0.7298 0.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8857 -151.6493 -159.6155 -0.1354 0.0026 -0.1015

JOB |

Energies

Energy Value Units
SCF Done: -1362.50659302 Eh
Zero-point correction 0.524223 Eh
Thermal correction to Energy 0.555464 Eh
Thermal correction to Enthalpy 0.556408 Eh
Thermal correction to Gibbs Free Energy 0.458711 Eh
Sum of electronic and zero-point Energies -1361.982370 Eh
Sum of electronic and thermal Energies -1361.951129 Eh
Sum of electronic and thermal Enthalpies -1361.950185 Eh
Sum of electronic and thermal Free Energies -1362.047882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0011 0.7298 0.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8859 -151.6479 -159.7439 -0.1382 0.0006 0.0248

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