GENERAL INFO

Title: 000100726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 O 4 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: -1570.88969882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9711 -2.0258 -0.7966 10.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1921 -126.8197 -124.7123 -10.8981 5.3589 0.3362

JOB |

Energies

Energy Value Units
SCF Done: -1570.88967293 Eh
Zero-point correction 0.271846 Eh
Thermal correction to Energy 0.289581 Eh
Thermal correction to Enthalpy 0.290525 Eh
Thermal correction to Gibbs Free Energy 0.224753 Eh
Sum of electronic and zero-point Energies -1570.617827 Eh
Sum of electronic and thermal Energies -1570.600092 Eh
Sum of electronic and thermal Enthalpies -1570.599148 Eh
Sum of electronic and thermal Free Energies -1570.664920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7187 2.9060 1.1245 10.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7274 -123.0045 -124.8543 14.6131 0.3651 -1.5645

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