GENERAL INFO

Title: 000289634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O4Si
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: -1428.14214201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2537 -0.2273 -0.5483 9.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4719 -158.4123 -153.8401 -4.9500 -3.4788 -4.3854

JOB |

Energies

Energy Value Units
SCF Done: -1428.14212953 Eh
Zero-point correction 0.318896 Eh
Thermal correction to Energy 0.344351 Eh
Thermal correction to Enthalpy 0.345295 Eh
Thermal correction to Gibbs Free Energy 0.261291 Eh
Sum of electronic and zero-point Energies -1427.823233 Eh
Sum of electronic and thermal Energies -1427.797779 Eh
Sum of electronic and thermal Enthalpies -1427.796835 Eh
Sum of electronic and thermal Free Energies -1427.880839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2403 0.7326 0.2367 9.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6218 -159.0596 -151.9526 4.1728 -3.0215 2.2760

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