GENERAL INFO

Title: 000082125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 N 1 Si 2
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: -989.626087532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2867 0.0535 -0.0153 0.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7049 -93.6405 -93.1994 0.8907 -1.4755 -0.6462

JOB |

Energies

Energy Value Units
SCF Done: -989.626097737 Eh
Zero-point correction 0.297473 Eh
Thermal correction to Energy 0.316791 Eh
Thermal correction to Enthalpy 0.317735 Eh
Thermal correction to Gibbs Free Energy 0.251535 Eh
Sum of electronic and zero-point Energies -989.328624 Eh
Sum of electronic and thermal Energies -989.309307 Eh
Sum of electronic and thermal Enthalpies -989.308363 Eh
Sum of electronic and thermal Free Energies -989.374563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2490 -0.1451 -0.0498 0.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0675 -94.0378 -93.5349 0.0782 1.3810 0.0664

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