GENERAL INFO

Title: 000141786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 1 N 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: -1265.02647168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6923 0.0048 -0.0051 10.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8577 -81.7704 -81.8144 -0.0072 0.0122 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1265.02653725 Eh
Zero-point correction 0.189771 Eh
Thermal correction to Energy 0.201451 Eh
Thermal correction to Enthalpy 0.202396 Eh
Thermal correction to Gibbs Free Energy 0.152675 Eh
Sum of electronic and zero-point Energies -1264.836766 Eh
Sum of electronic and thermal Energies -1264.825086 Eh
Sum of electronic and thermal Enthalpies -1264.824142 Eh
Sum of electronic and thermal Free Energies -1264.873862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6925 -0.0016 -0.0020 10.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2071 -81.7725 -81.8121 -0.0060 0.0028 -0.0087

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