GENERAL INFO

Title: 000086655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 Cl 1 O 3 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: -1447.67004080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 0.1638 0.4617 0.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2416 -111.2525 -128.4148 -0.1197 0.5225 -0.6613

JOB |

Energies

Energy Value Units
SCF Done: -1447.67001490 Eh
Zero-point correction 0.376034 Eh
Thermal correction to Energy 0.398948 Eh
Thermal correction to Enthalpy 0.399892 Eh
Thermal correction to Gibbs Free Energy 0.323073 Eh
Sum of electronic and zero-point Energies -1447.293981 Eh
Sum of electronic and thermal Energies -1447.271067 Eh
Sum of electronic and thermal Enthalpies -1447.270123 Eh
Sum of electronic and thermal Free Energies -1447.346941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0317 0.1702 -0.4611 0.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3329 -111.1646 -128.2578 0.0872 0.1029 0.8499

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