GENERAL INFO

Title: 000145099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -1209.37761734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4099 2.4400 -0.3090 9.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3305 -126.4219 -135.3201 5.4346 -0.1494 -2.4620

JOB |

Energies

Energy Value Units
SCF Done: -1209.37747177 Eh
Zero-point correction 0.376775 Eh
Thermal correction to Energy 0.397111 Eh
Thermal correction to Enthalpy 0.398055 Eh
Thermal correction to Gibbs Free Energy 0.326605 Eh
Sum of electronic and zero-point Energies -1209.000697 Eh
Sum of electronic and thermal Energies -1208.980361 Eh
Sum of electronic and thermal Enthalpies -1208.979417 Eh
Sum of electronic and thermal Free Energies -1209.050867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3789 -2.5702 0.1272 9.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4641 -125.5018 -135.9704 5.1300 -0.7497 0.3396

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