GENERAL INFO

Title: 000085251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1 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: -1045.09204662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 0.7436 0.0975 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8022 -92.4445 -91.4562 1.6832 0.8279 -0.4474

JOB |

Energies

Energy Value Units
SCF Done: -1045.09204616 Eh
Zero-point correction 0.246599 Eh
Thermal correction to Energy 0.266520 Eh
Thermal correction to Enthalpy 0.267465 Eh
Thermal correction to Gibbs Free Energy 0.195869 Eh
Sum of electronic and zero-point Energies -1044.845447 Eh
Sum of electronic and thermal Energies -1044.825526 Eh
Sum of electronic and thermal Enthalpies -1044.824582 Eh
Sum of electronic and thermal Free Energies -1044.896177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 0.4371 0.5871 0.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3111 -91.3391 -93.0743 0.5351 1.2382 -0.4693

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