GENERAL INFO

Title: 000081161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 1 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: -717.765417391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6543 0.5406 0.7557 1.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1153 -76.3918 -76.2205 -1.6482 -2.1634 0.5441

JOB |

Energies

Energy Value Units
SCF Done: -717.765427107 Eh
Zero-point correction 0.248401 Eh
Thermal correction to Energy 0.263203 Eh
Thermal correction to Enthalpy 0.264147 Eh
Thermal correction to Gibbs Free Energy 0.205995 Eh
Sum of electronic and zero-point Energies -717.517026 Eh
Sum of electronic and thermal Energies -717.502224 Eh
Sum of electronic and thermal Enthalpies -717.501280 Eh
Sum of electronic and thermal Free Energies -717.559432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7557 -0.8474 -0.0456 1.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9592 -76.3916 -76.8681 1.7532 -0.0480 -0.1733

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