GENERAL INFO

Title: 000030737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 Cl 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1120.75704904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6715 -4.8828 -1.0066 5.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6619 -70.6262 -75.5272 -9.4798 -3.1165 -0.3440

JOB |

Energies

Energy Value Units
SCF Done: -1120.75709075 Eh
Zero-point correction 0.280795 Eh
Thermal correction to Energy 0.296609 Eh
Thermal correction to Enthalpy 0.297553 Eh
Thermal correction to Gibbs Free Energy 0.238745 Eh
Sum of electronic and zero-point Energies -1120.476296 Eh
Sum of electronic and thermal Energies -1120.460482 Eh
Sum of electronic and thermal Enthalpies -1120.459538 Eh
Sum of electronic and thermal Free Energies -1120.518346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0203 5.8468 0.6643 5.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3077 -64.9607 -75.3869 8.4659 2.2178 -0.0983

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