GENERAL INFO

Title: 000186205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 37 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: -975.017521131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1083 -1.1410 0.4182 1.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6305 -121.3318 -126.0766 7.7702 -2.2847 -0.7168

JOB |

Energies

Energy Value Units
SCF Done: -975.017407044 Eh
Zero-point correction 0.497953 Eh
Thermal correction to Energy 0.524803 Eh
Thermal correction to Enthalpy 0.525747 Eh
Thermal correction to Gibbs Free Energy 0.434620 Eh
Sum of electronic and zero-point Energies -974.519454 Eh
Sum of electronic and thermal Energies -974.492604 Eh
Sum of electronic and thermal Enthalpies -974.491660 Eh
Sum of electronic and thermal Free Energies -974.582788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 -1.1412 -0.4282 1.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4321 -119.6699 -126.0704 -7.1172 -2.2421 0.9956

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