GENERAL INFO

Title: 000262899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2Si
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: -940.312986907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3267 0.2511 -0.3150 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0151 -108.5475 -103.2099 -5.9876 0.7798 9.3548

JOB |

Energies

Energy Value Units
SCF Done: -940.312931604 Eh
Zero-point correction 0.269975 Eh
Thermal correction to Energy 0.287195 Eh
Thermal correction to Enthalpy 0.288139 Eh
Thermal correction to Gibbs Free Energy 0.226031 Eh
Sum of electronic and zero-point Energies -940.042956 Eh
Sum of electronic and thermal Energies -940.025737 Eh
Sum of electronic and thermal Enthalpies -940.024793 Eh
Sum of electronic and thermal Free Energies -940.086901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3186 -0.3425 -0.2919 2.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6404 -107.3616 -103.8574 -7.0708 -1.2130 -9.5594

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