GENERAL INFO

Title: 000184738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1612.24934121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6437 2.5618 -4.9988 5.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2032 -149.4858 -139.5547 -4.8810 8.8644 9.1252

JOB |

Energies

Energy Value Units
SCF Done: -1612.24928575 Eh
Zero-point correction 0.316537 Eh
Thermal correction to Energy 0.341101 Eh
Thermal correction to Enthalpy 0.342045 Eh
Thermal correction to Gibbs Free Energy 0.260213 Eh
Sum of electronic and zero-point Energies -1611.932749 Eh
Sum of electronic and thermal Energies -1611.908185 Eh
Sum of electronic and thermal Enthalpies -1611.907241 Eh
Sum of electronic and thermal Free Energies -1611.989073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6839 -5.2649 -1.1861 5.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7818 -154.0606 -137.6242 -9.8981 -5.1236 3.4227

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