GENERAL INFO

Title: 000085342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1361.62804197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4607 -0.8221 0.3362 1.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5792 -147.5413 -148.7941 -0.0929 4.2875 0.0224

JOB |

Energies

Energy Value Units
SCF Done: -1361.62809354 Eh
Zero-point correction 0.393009 Eh
Thermal correction to Energy 0.419923 Eh
Thermal correction to Enthalpy 0.420867 Eh
Thermal correction to Gibbs Free Energy 0.333467 Eh
Sum of electronic and zero-point Energies -1361.235084 Eh
Sum of electronic and thermal Energies -1361.208170 Eh
Sum of electronic and thermal Enthalpies -1361.207226 Eh
Sum of electronic and thermal Free Energies -1361.294626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2630 0.8880 -0.3789 1.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4671 -146.7416 -149.2735 -1.7602 -3.4849 0.5324

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