GENERAL INFO

Title: 000253858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3Si
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: -1076.01679775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6969 1.5751 -0.6677 1.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2740 -130.0646 -122.5405 -4.9875 0.8477 -1.9202

JOB |

Energies

Energy Value Units
SCF Done: -1076.01682343 Eh
Zero-point correction 0.353472 Eh
Thermal correction to Energy 0.376131 Eh
Thermal correction to Enthalpy 0.377075 Eh
Thermal correction to Gibbs Free Energy 0.299837 Eh
Sum of electronic and zero-point Energies -1075.663351 Eh
Sum of electronic and thermal Energies -1075.640692 Eh
Sum of electronic and thermal Enthalpies -1075.639748 Eh
Sum of electronic and thermal Free Energies -1075.716986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0783 1.8210 -0.3018 1.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3953 -124.2323 -124.1663 -4.2043 -2.1445 -3.1525

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