GENERAL INFO

Title: 000076483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 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: -965.006448790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5876 -1.0108 0.7696 1.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9996 -90.9342 -109.9109 6.2409 5.8271 -2.3263

JOB |

Energies

Energy Value Units
SCF Done: -965.006446367 Eh
Zero-point correction 0.345898 Eh
Thermal correction to Energy 0.366787 Eh
Thermal correction to Enthalpy 0.367731 Eh
Thermal correction to Gibbs Free Energy 0.292766 Eh
Sum of electronic and zero-point Energies -964.660548 Eh
Sum of electronic and thermal Energies -964.639660 Eh
Sum of electronic and thermal Enthalpies -964.638715 Eh
Sum of electronic and thermal Free Energies -964.713681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5957 0.9926 -0.7875 1.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7960 -91.1695 -109.8757 -6.3609 -5.6284 -2.6793

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