GENERAL INFO

Title: 000039358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -885.281249455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1008 2.0899 2.2756 3.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6080 -85.5215 -92.8384 4.4626 5.9289 -2.2153

JOB |

Energies

Energy Value Units
SCF Done: -885.281150006 Eh
Zero-point correction 0.270384 Eh
Thermal correction to Energy 0.285600 Eh
Thermal correction to Enthalpy 0.286544 Eh
Thermal correction to Gibbs Free Energy 0.229136 Eh
Sum of electronic and zero-point Energies -885.010766 Eh
Sum of electronic and thermal Energies -884.995550 Eh
Sum of electronic and thermal Enthalpies -884.994606 Eh
Sum of electronic and thermal Free Energies -885.052014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3456 -2.5170 1.6150 3.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1815 -88.3691 -90.7428 5.7136 -4.4822 4.0390

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