GENERAL INFO

Title: 000029063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: -736.171276560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1472 0.6404 -0.4444 0.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5436 -77.6286 -79.9266 -3.0976 -2.9692 -1.4851

JOB |

Energies

Energy Value Units
SCF Done: -736.171273024 Eh
Zero-point correction 0.280715 Eh
Thermal correction to Energy 0.298310 Eh
Thermal correction to Enthalpy 0.299255 Eh
Thermal correction to Gibbs Free Energy 0.233295 Eh
Sum of electronic and zero-point Energies -735.890558 Eh
Sum of electronic and thermal Energies -735.872963 Eh
Sum of electronic and thermal Enthalpies -735.872018 Eh
Sum of electronic and thermal Free Energies -735.937978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1487 0.6457 -0.4365 0.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3918 -77.6731 -80.0637 -3.0063 -2.8481 -1.4845

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