GENERAL INFO

Title: 000075668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 1 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: -886.468733131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5259 -0.2887 2.0261 2.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1126 -78.5866 -96.2961 1.6593 1.8052 -0.2244

JOB |

Energies

Energy Value Units
SCF Done: -886.468716662 Eh
Zero-point correction 0.288709 Eh
Thermal correction to Energy 0.308853 Eh
Thermal correction to Enthalpy 0.309797 Eh
Thermal correction to Gibbs Free Energy 0.236523 Eh
Sum of electronic and zero-point Energies -886.180008 Eh
Sum of electronic and thermal Energies -886.159864 Eh
Sum of electronic and thermal Enthalpies -886.158919 Eh
Sum of electronic and thermal Free Energies -886.232194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5059 0.2866 2.0314 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0477 -78.5261 -96.4375 1.6525 -1.4670 0.2547

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