GENERAL INFO

Title: 000087420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 3 O 1 Si 2
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: -1211.07649134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1780 3.9024 0.0158 5.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0245 -113.5434 -113.9350 9.7376 0.0545 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -1211.07649136 Eh
Zero-point correction 0.297484 Eh
Thermal correction to Energy 0.319872 Eh
Thermal correction to Enthalpy 0.320816 Eh
Thermal correction to Gibbs Free Energy 0.245600 Eh
Sum of electronic and zero-point Energies -1210.779008 Eh
Sum of electronic and thermal Energies -1210.756619 Eh
Sum of electronic and thermal Enthalpies -1210.755675 Eh
Sum of electronic and thermal Free Energies -1210.830892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1722 -3.9087 0.0019 5.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0355 -115.0388 -113.9352 10.5174 -0.0092 0.0054

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