GENERAL INFO

Title: 000184750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1651.50583286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 3.2971 4.6666 5.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6697 -151.5121 -148.4602 14.5668 1.2094 -8.5837

JOB |

Energies

Energy Value Units
SCF Done: -1651.50576315 Eh
Zero-point correction 0.345563 Eh
Thermal correction to Energy 0.372124 Eh
Thermal correction to Enthalpy 0.373068 Eh
Thermal correction to Gibbs Free Energy 0.283854 Eh
Sum of electronic and zero-point Energies -1651.160200 Eh
Sum of electronic and thermal Energies -1651.133639 Eh
Sum of electronic and thermal Enthalpies -1651.132695 Eh
Sum of electronic and thermal Free Energies -1651.221909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7897 -5.5028 -0.6024 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2339 -158.8632 -139.3846 13.4144 4.7428 -4.5342

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