GENERAL INFO

Title: 000083046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 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: -661.009705377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4851 0.9308 -0.5675 1.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6330 -74.1898 -74.7842 3.8433 -3.0109 2.1010

JOB |

Energies

Energy Value Units
SCF Done: -661.009710859 Eh
Zero-point correction 0.275940 Eh
Thermal correction to Energy 0.292177 Eh
Thermal correction to Enthalpy 0.293121 Eh
Thermal correction to Gibbs Free Energy 0.231231 Eh
Sum of electronic and zero-point Energies -660.733771 Eh
Sum of electronic and thermal Energies -660.717534 Eh
Sum of electronic and thermal Enthalpies -660.716590 Eh
Sum of electronic and thermal Free Energies -660.778480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4728 0.9317 0.5766 1.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6510 -74.1378 -74.7807 -3.9711 -3.1463 -2.0700

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