GENERAL INFO

Title: 000144335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1124.63703763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0757 -107.8876 -114.8694 0.0000 0.0190 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1124.63703765 Eh
Zero-point correction 0.314210 Eh
Thermal correction to Energy 0.332102 Eh
Thermal correction to Enthalpy 0.333047 Eh
Thermal correction to Gibbs Free Energy 0.270243 Eh
Sum of electronic and zero-point Energies -1124.322827 Eh
Sum of electronic and thermal Energies -1124.304935 Eh
Sum of electronic and thermal Enthalpies -1124.303991 Eh
Sum of electronic and thermal Free Energies -1124.366795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0757 -107.8876 -114.8694 0.0000 -0.0160 0.0001

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