GENERAL INFO

Title: 000141275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1163.87370912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8671 -0.7913 0.0138 1.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0309 -115.8746 -121.1001 0.5147 0.3221 -3.9369

JOB |

Energies

Energy Value Units
SCF Done: -1163.87367122 Eh
Zero-point correction 0.339652 Eh
Thermal correction to Energy 0.362163 Eh
Thermal correction to Enthalpy 0.363108 Eh
Thermal correction to Gibbs Free Energy 0.288718 Eh
Sum of electronic and zero-point Energies -1163.534019 Eh
Sum of electronic and thermal Energies -1163.511508 Eh
Sum of electronic and thermal Enthalpies -1163.510564 Eh
Sum of electronic and thermal Free Energies -1163.584953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7253 0.9221 -0.0571 1.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2982 -116.7285 -120.7692 -0.9443 0.3446 -4.1087

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