GENERAL INFO

Title: 000207482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 5
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: -742.688281886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7029 1.1872 0.0038 2.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2709 -92.9445 -104.7424 -5.1722 -2.0967 1.6113

JOB |

Energies

Energy Value Units
SCF Done: -742.688309415 Eh
Zero-point correction 0.328012 Eh
Thermal correction to Energy 0.345201 Eh
Thermal correction to Enthalpy 0.346145 Eh
Thermal correction to Gibbs Free Energy 0.281841 Eh
Sum of electronic and zero-point Energies -742.360297 Eh
Sum of electronic and thermal Energies -742.343108 Eh
Sum of electronic and thermal Enthalpies -742.342164 Eh
Sum of electronic and thermal Free Energies -742.406468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7360 1.1367 0.0489 2.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7681 -92.4232 -104.7876 5.0903 -2.0274 -1.3362

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