GENERAL INFO

Title: 000118771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 27 N 3 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: -1075.52212373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8066 -1.0161 -2.2339 2.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8573 -101.6234 -122.5036 -11.7234 1.7517 1.1518

JOB |

Energies

Energy Value Units
SCF Done: -1075.52209584 Eh
Zero-point correction 0.378726 Eh
Thermal correction to Energy 0.404442 Eh
Thermal correction to Enthalpy 0.405386 Eh
Thermal correction to Gibbs Free Energy 0.316961 Eh
Sum of electronic and zero-point Energies -1075.143370 Eh
Sum of electronic and thermal Energies -1075.117654 Eh
Sum of electronic and thermal Enthalpies -1075.116710 Eh
Sum of electronic and thermal Free Energies -1075.205135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8166 0.9626 2.2538 2.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0760 -102.1118 -122.5488 11.8259 -0.9736 1.5492

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