GENERAL INFO

Title: 000116710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 2 Si 1
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: -986.795298618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1104 -0.0830 0.1336 0.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3276 -103.3453 -111.8999 0.2808 -7.1030 0.0352

JOB |

Energies

Energy Value Units
SCF Done: -986.795304327 Eh
Zero-point correction 0.348011 Eh
Thermal correction to Energy 0.368837 Eh
Thermal correction to Enthalpy 0.369781 Eh
Thermal correction to Gibbs Free Energy 0.295252 Eh
Sum of electronic and zero-point Energies -986.447293 Eh
Sum of electronic and thermal Energies -986.426468 Eh
Sum of electronic and thermal Enthalpies -986.425523 Eh
Sum of electronic and thermal Free Energies -986.500052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 -0.0938 -0.1245 0.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7583 -103.4402 -113.3941 0.6712 -6.6684 1.1495

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