GENERAL INFO

Title: 000109364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 3
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: -635.605891652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0268 1.4895 1.7057 3.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0375 -97.2526 -92.4006 -24.3652 -1.2641 -0.4278

JOB |

Energies

Energy Value Units
SCF Done: -635.605913752 Eh
Zero-point correction 0.356035 Eh
Thermal correction to Energy 0.375711 Eh
Thermal correction to Enthalpy 0.376655 Eh
Thermal correction to Gibbs Free Energy 0.306477 Eh
Sum of electronic and zero-point Energies -635.249879 Eh
Sum of electronic and thermal Energies -635.230203 Eh
Sum of electronic and thermal Enthalpies -635.229259 Eh
Sum of electronic and thermal Free Energies -635.299437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9830 1.6850 -1.5978 3.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4960 -100.0039 -92.2847 26.4148 0.0374 -0.2278

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