GENERAL INFO

Title: 000141355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1125.81670200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7841 0.3402 0.0084 0.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6942 -110.8702 -116.8058 0.2370 -1.9672 -1.1079

JOB |

Energies

Energy Value Units
SCF Done: -1125.81654601 Eh
Zero-point correction 0.336359 Eh
Thermal correction to Energy 0.357814 Eh
Thermal correction to Enthalpy 0.358758 Eh
Thermal correction to Gibbs Free Energy 0.283961 Eh
Sum of electronic and zero-point Energies -1125.480187 Eh
Sum of electronic and thermal Energies -1125.458732 Eh
Sum of electronic and thermal Enthalpies -1125.457788 Eh
Sum of electronic and thermal Free Energies -1125.532585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7912 0.3215 0.0509 0.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3406 -111.2781 -116.4317 -0.0655 -1.9478 1.9287

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