GENERAL INFO

Title: 000084952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 1 O 1 Si 2
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: -986.324186888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8819 2.7200 -1.2986 4.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0796 -89.8978 -86.4865 6.9374 -3.2234 3.0491

JOB |

Energies

Energy Value Units
SCF Done: -986.324098798 Eh
Zero-point correction 0.246948 Eh
Thermal correction to Energy 0.265464 Eh
Thermal correction to Enthalpy 0.266408 Eh
Thermal correction to Gibbs Free Energy 0.200839 Eh
Sum of electronic and zero-point Energies -986.077151 Eh
Sum of electronic and thermal Energies -986.058635 Eh
Sum of electronic and thermal Enthalpies -986.057690 Eh
Sum of electronic and thermal Free Energies -986.123260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7982 -3.0925 -0.0140 4.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8313 -92.6881 -84.7847 -7.7909 0.0735 0.0024

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