GENERAL INFO

Title: 000027974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -696.915808123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2872 -0.6886 -0.1645 0.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3780 -71.4891 -73.8282 -1.3557 -2.5217 -1.6436

JOB |

Energies

Energy Value Units
SCF Done: -696.915754631 Eh
Zero-point correction 0.250424 Eh
Thermal correction to Energy 0.265712 Eh
Thermal correction to Enthalpy 0.266657 Eh
Thermal correction to Gibbs Free Energy 0.207357 Eh
Sum of electronic and zero-point Energies -696.665331 Eh
Sum of electronic and thermal Energies -696.650042 Eh
Sum of electronic and thermal Enthalpies -696.649098 Eh
Sum of electronic and thermal Free Energies -696.708397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2884 0.6026 0.3705 0.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3959 -70.8058 -74.7198 0.3691 2.4987 -0.6003

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