GENERAL INFO

Title: 000087340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 38 N 4 O 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: -1428.09155904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 0.0099 0.7635 0.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9751 -139.4583 -160.4438 1.1528 -0.0263 -0.2243

JOB |

Energies

Energy Value Units
SCF Done: -1428.09155231 Eh
Zero-point correction 0.515376 Eh
Thermal correction to Energy 0.548991 Eh
Thermal correction to Enthalpy 0.549935 Eh
Thermal correction to Gibbs Free Energy 0.442289 Eh
Sum of electronic and zero-point Energies -1427.576177 Eh
Sum of electronic and thermal Energies -1427.542562 Eh
Sum of electronic and thermal Enthalpies -1427.541618 Eh
Sum of electronic and thermal Free Energies -1427.649264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0156 0.0076 0.7635 0.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0107 -139.4238 -160.4788 1.3178 0.0111 -0.2648

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