GENERAL INFO

Title: 000142240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 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: -904.822835727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2374 -0.0001 0.0034 10.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4882 -73.7428 -73.7251 0.0051 -0.0038 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -904.822855805 Eh
Zero-point correction 0.191133 Eh
Thermal correction to Energy 0.202322 Eh
Thermal correction to Enthalpy 0.203266 Eh
Thermal correction to Gibbs Free Energy 0.155057 Eh
Sum of electronic and zero-point Energies -904.631723 Eh
Sum of electronic and thermal Energies -904.620534 Eh
Sum of electronic and thermal Enthalpies -904.619589 Eh
Sum of electronic and thermal Free Energies -904.667798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2371 -0.0169 -0.0059 10.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0850 -73.7241 -73.7427 -0.0216 -0.0081 -0.0031

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