GENERAL INFO

Title: 000286324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2O2
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: -886.531001653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5057 1.6884 0.1111 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2627 -128.2693 -121.6126 -10.5359 10.6148 1.2307

JOB |

Energies

Energy Value Units
SCF Done: -886.531114099 Eh
Zero-point correction 0.440183 Eh
Thermal correction to Energy 0.463608 Eh
Thermal correction to Enthalpy 0.464552 Eh
Thermal correction to Gibbs Free Energy 0.386701 Eh
Sum of electronic and zero-point Energies -886.090931 Eh
Sum of electronic and thermal Energies -886.067506 Eh
Sum of electronic and thermal Enthalpies -886.066562 Eh
Sum of electronic and thermal Free Energies -886.144413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6546 -1.1638 -0.3825 4.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2477 -126.2695 -122.7024 15.4398 -4.4629 -0.8481

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