GENERAL INFO

Title: 000200657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 2 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: -963.469205520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1377 -0.3736 0.0172 3.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4613 -95.9839 -109.2795 -2.9455 -5.6333 0.2384

JOB |

Energies

Energy Value Units
SCF Done: -963.469229400 Eh
Zero-point correction 0.305407 Eh
Thermal correction to Energy 0.324519 Eh
Thermal correction to Enthalpy 0.325464 Eh
Thermal correction to Gibbs Free Energy 0.255490 Eh
Sum of electronic and zero-point Energies -963.163822 Eh
Sum of electronic and thermal Energies -963.144710 Eh
Sum of electronic and thermal Enthalpies -963.143766 Eh
Sum of electronic and thermal Free Energies -963.213739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1135 0.5233 0.1302 3.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2833 -95.6460 -109.6881 -2.5023 5.5449 -0.5180

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