GENERAL INFO

Title: 000262841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O2Si
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: -715.601264785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8571 0.2582 1.3661 1.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5087 -69.8140 -76.0752 1.2921 4.2957 -0.9056

JOB |

Energies

Energy Value Units
SCF Done: -715.601242465 Eh
Zero-point correction 0.216585 Eh
Thermal correction to Energy 0.231623 Eh
Thermal correction to Enthalpy 0.232567 Eh
Thermal correction to Gibbs Free Energy 0.171984 Eh
Sum of electronic and zero-point Energies -715.384657 Eh
Sum of electronic and thermal Energies -715.369620 Eh
Sum of electronic and thermal Enthalpies -715.368676 Eh
Sum of electronic and thermal Free Energies -715.429258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8303 0.2024 -1.3916 1.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6569 -69.7569 -76.3411 -1.0369 4.4611 0.6310

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