GENERAL INFO

Title: 000299885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O2
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: -846.042117672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 -0.2661 -0.0481 0.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9146 -112.2824 -122.5412 -2.4483 -12.7320 -0.8728

JOB |

Energies

Energy Value Units
SCF Done: -846.042002778 Eh
Zero-point correction 0.393518 Eh
Thermal correction to Energy 0.413341 Eh
Thermal correction to Enthalpy 0.414285 Eh
Thermal correction to Gibbs Free Energy 0.345391 Eh
Sum of electronic and zero-point Energies -845.648485 Eh
Sum of electronic and thermal Energies -845.628662 Eh
Sum of electronic and thermal Enthalpies -845.627718 Eh
Sum of electronic and thermal Free Energies -845.696612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1471 0.2681 -0.0572 0.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6834 -112.3233 -123.7113 -2.0488 11.5030 1.0994

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