GENERAL INFO

Title: 000062449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1212.09293213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4520 0.0107 2.7588 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0210 -69.2595 -88.1692 -0.1029 -2.1777 -0.1130

JOB |

Energies

Energy Value Units
SCF Done: -1212.09293476 Eh
Zero-point correction 0.208782 Eh
Thermal correction to Energy 0.226030 Eh
Thermal correction to Enthalpy 0.226974 Eh
Thermal correction to Gibbs Free Energy 0.159274 Eh
Sum of electronic and zero-point Energies -1211.884153 Eh
Sum of electronic and thermal Energies -1211.866905 Eh
Sum of electronic and thermal Enthalpies -1211.865961 Eh
Sum of electronic and thermal Free Energies -1211.933660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4866 0.0231 2.7275 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5438 -69.2593 -88.2003 0.1098 1.3399 0.0167

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