GENERAL INFO

Title: 000086737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 2 O 1 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: -790.263145322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4391 0.5971 -2.4064 2.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8580 -75.3166 -86.2844 -0.3119 -3.4431 -1.8253

JOB |

Energies

Energy Value Units
SCF Done: -790.263108201 Eh
Zero-point correction 0.276795 Eh
Thermal correction to Energy 0.293607 Eh
Thermal correction to Enthalpy 0.294552 Eh
Thermal correction to Gibbs Free Energy 0.231733 Eh
Sum of electronic and zero-point Energies -789.986313 Eh
Sum of electronic and thermal Energies -789.969501 Eh
Sum of electronic and thermal Enthalpies -789.968557 Eh
Sum of electronic and thermal Free Energies -790.031375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1223 -0.7527 2.3986 2.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4330 -75.3202 -86.6992 -0.5803 3.4903 -0.5259

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