GENERAL INFO

Title: 000187788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -973.817254180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 -0.5149 0.4798 0.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8702 -126.5486 -124.7022 -0.0207 0.6543 1.5466

JOB |

Energies

Energy Value Units
SCF Done: -973.817183584 Eh
Zero-point correction 0.478666 Eh
Thermal correction to Energy 0.502585 Eh
Thermal correction to Enthalpy 0.503530 Eh
Thermal correction to Gibbs Free Energy 0.422531 Eh
Sum of electronic and zero-point Energies -973.338517 Eh
Sum of electronic and thermal Energies -973.314598 Eh
Sum of electronic and thermal Enthalpies -973.313654 Eh
Sum of electronic and thermal Free Energies -973.394653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 0.5401 -0.4645 0.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2267 -126.2718 -124.6235 1.3431 -1.0678 1.2650

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