GENERAL INFO

Title: 000286716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N2O
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: -772.070031449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -5.0393 0.0010 5.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8969 -121.9980 -115.8246 0.0027 -0.3608 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -772.070031552 Eh
Zero-point correction 0.404568 Eh
Thermal correction to Energy 0.428586 Eh
Thermal correction to Enthalpy 0.429531 Eh
Thermal correction to Gibbs Free Energy 0.345369 Eh
Sum of electronic and zero-point Energies -771.665464 Eh
Sum of electronic and thermal Energies -771.641445 Eh
Sum of electronic and thermal Enthalpies -771.640501 Eh
Sum of electronic and thermal Free Energies -771.724663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.0393 0.0011 5.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8938 -122.4939 -115.8278 0.0000 -0.0197 0.0031

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