GENERAL INFO

Title: 000087377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -1303.22028107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2675 0.8815 0.0090 2.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9783 -129.1897 -122.6269 -5.9838 0.0471 -0.0374

JOB |

Energies

Energy Value Units
SCF Done: -1303.22028078 Eh
Zero-point correction 0.297994 Eh
Thermal correction to Energy 0.320959 Eh
Thermal correction to Enthalpy 0.321904 Eh
Thermal correction to Gibbs Free Energy 0.245197 Eh
Sum of electronic and zero-point Energies -1302.922287 Eh
Sum of electronic and thermal Energies -1302.899321 Eh
Sum of electronic and thermal Enthalpies -1302.898377 Eh
Sum of electronic and thermal Free Energies -1302.975084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2663 -0.8846 0.0001 2.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8095 -129.1238 -122.6269 -5.7961 0.0057 -0.0016

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