GENERAL INFO

Title: 000178568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 F 1 N 1 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: -1028.94074370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3232 -1.1800 0.1159 2.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9994 -117.2197 -112.7887 9.6408 -0.3805 -3.8710

JOB |

Energies

Energy Value Units
SCF Done: -1028.94067225 Eh
Zero-point correction 0.354784 Eh
Thermal correction to Energy 0.375343 Eh
Thermal correction to Enthalpy 0.376287 Eh
Thermal correction to Gibbs Free Energy 0.303330 Eh
Sum of electronic and zero-point Energies -1028.585888 Eh
Sum of electronic and thermal Energies -1028.565330 Eh
Sum of electronic and thermal Enthalpies -1028.564385 Eh
Sum of electronic and thermal Free Energies -1028.637342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3199 1.1631 -0.2712 2.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5278 -115.0362 -115.3056 9.6056 -2.7951 4.7541

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