GENERAL INFO

Title: 000246809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32N2O2
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: -849.616653651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0115 1.0399 -1.6466 2.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0744 -115.6628 -119.4466 4.2195 2.2608 -2.7214

JOB |

Energies

Energy Value Units
SCF Done: -849.616508741 Eh
Zero-point correction 0.455247 Eh
Thermal correction to Energy 0.479424 Eh
Thermal correction to Enthalpy 0.480368 Eh
Thermal correction to Gibbs Free Energy 0.398040 Eh
Sum of electronic and zero-point Energies -849.161261 Eh
Sum of electronic and thermal Energies -849.137085 Eh
Sum of electronic and thermal Enthalpies -849.136140 Eh
Sum of electronic and thermal Free Energies -849.218469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9819 1.5188 1.2429 2.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0267 -114.0532 -121.2799 -3.2809 3.4861 0.9413

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