GENERAL INFO

Title: 000228576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N2O2
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: -885.199904956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 -0.1126 -6.5254 6.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4250 -130.8961 -125.7429 -24.6233 0.5272 0.1528

JOB |

Energies

Energy Value Units
SCF Done: -885.199873791 Eh
Zero-point correction 0.414123 Eh
Thermal correction to Energy 0.438433 Eh
Thermal correction to Enthalpy 0.439377 Eh
Thermal correction to Gibbs Free Energy 0.354092 Eh
Sum of electronic and zero-point Energies -884.785751 Eh
Sum of electronic and thermal Energies -884.761441 Eh
Sum of electronic and thermal Enthalpies -884.760497 Eh
Sum of electronic and thermal Free Energies -884.845782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 6.5219 0.2402 6.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9442 -124.4166 -130.3747 0.8014 -24.9402 0.1959

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