GENERAL INFO

Title: 000078771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -1329.86567287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8753 0.0421 2.2795 3.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9835 -88.8683 -105.1572 -0.3573 -2.1604 -0.0546

JOB |

Energies

Energy Value Units
SCF Done: -1329.86568865 Eh
Zero-point correction 0.292980 Eh
Thermal correction to Energy 0.312955 Eh
Thermal correction to Enthalpy 0.313899 Eh
Thermal correction to Gibbs Free Energy 0.240021 Eh
Sum of electronic and zero-point Energies -1329.572709 Eh
Sum of electronic and thermal Energies -1329.552734 Eh
Sum of electronic and thermal Enthalpies -1329.551789 Eh
Sum of electronic and thermal Free Energies -1329.625668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8260 -0.0007 -2.3406 3.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2156 -88.8625 -105.5254 0.0392 -1.7960 -0.0197

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