GENERAL INFO

Title: 000170458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102411
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: -964.973733379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9512 0.8452 0.7376 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9458 -92.9725 -105.4709 4.6151 7.1744 -4.4218

JOB |

Energies

Energy Value Units
SCF Done: -964.973651396 Eh
Zero-point correction 0.344538 Eh
Thermal correction to Energy 0.366485 Eh
Thermal correction to Enthalpy 0.367429 Eh
Thermal correction to Gibbs Free Energy 0.289946 Eh
Sum of electronic and zero-point Energies -964.629113 Eh
Sum of electronic and thermal Energies -964.607166 Eh
Sum of electronic and thermal Enthalpies -964.606222 Eh
Sum of electronic and thermal Free Energies -964.683705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8316 -0.9762 0.8722 2.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1430 -93.2939 -106.6351 4.1237 -6.4924 4.5711

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