GENERAL INFO

Title: 000291295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O2Si
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: -1162.65829872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1971 -3.5113 1.8927 4.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0973 -138.0350 -120.0456 0.2739 7.8423 3.9156

JOB |

Energies

Energy Value Units
SCF Done: -1162.65827115 Eh
Zero-point correction 0.272919 Eh
Thermal correction to Energy 0.293219 Eh
Thermal correction to Enthalpy 0.294163 Eh
Thermal correction to Gibbs Free Energy 0.222861 Eh
Sum of electronic and zero-point Energies -1162.385352 Eh
Sum of electronic and thermal Energies -1162.365053 Eh
Sum of electronic and thermal Enthalpies -1162.364108 Eh
Sum of electronic and thermal Free Energies -1162.435410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2707 -3.4487 -1.9580 4.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4353 -138.5054 -119.8203 -2.6249 7.3012 -4.6457

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