GENERAL INFO

Title: 000141444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 1 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: -731.341214548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8093 -0.0173 -0.0003 4.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1279 -66.2887 -76.4466 0.1464 -0.0021 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -731.341216443 Eh
Zero-point correction 0.191426 Eh
Thermal correction to Energy 0.204700 Eh
Thermal correction to Enthalpy 0.205644 Eh
Thermal correction to Gibbs Free Energy 0.151329 Eh
Sum of electronic and zero-point Energies -731.149791 Eh
Sum of electronic and thermal Energies -731.136516 Eh
Sum of electronic and thermal Enthalpies -731.135572 Eh
Sum of electronic and thermal Free Energies -731.189887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8092 0.0378 -0.0001 4.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1259 -66.2879 -76.4467 -0.0200 -0.0001 0.0003

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