GENERAL INFO

Title: 000084791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -620.582041049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4307 -0.0276 0.0370 0.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7461 -64.9667 -66.5766 -0.1648 0.5246 -0.3370

JOB |

Energies

Energy Value Units
SCF Done: -620.582028097 Eh
Zero-point correction 0.227048 Eh
Thermal correction to Energy 0.239995 Eh
Thermal correction to Enthalpy 0.240940 Eh
Thermal correction to Gibbs Free Energy 0.186955 Eh
Sum of electronic and zero-point Energies -620.354980 Eh
Sum of electronic and thermal Energies -620.342033 Eh
Sum of electronic and thermal Enthalpies -620.341089 Eh
Sum of electronic and thermal Free Energies -620.395074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4316 0.0332 -0.0114 0.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6243 -64.9067 -66.5934 0.3082 -0.5524 0.1348

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