GENERAL INFO

Title: 000202084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -852.478781234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3164 -0.4088 0.7815 0.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8673 -97.4344 -104.2881 -3.2500 2.0223 -0.7274

JOB |

Energies

Energy Value Units
SCF Done: -852.478761494 Eh
Zero-point correction 0.325942 Eh
Thermal correction to Energy 0.344683 Eh
Thermal correction to Enthalpy 0.345627 Eh
Thermal correction to Gibbs Free Energy 0.278007 Eh
Sum of electronic and zero-point Energies -852.152819 Eh
Sum of electronic and thermal Energies -852.134078 Eh
Sum of electronic and thermal Enthalpies -852.133134 Eh
Sum of electronic and thermal Free Energies -852.200754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 -0.3377 0.8145 0.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6862 -97.6717 -104.1883 -3.0972 2.5007 -1.2545

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