GENERAL INFO

Title: 000094986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 O 2
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: -885.236033722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.7679 0.0061 0.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4248 -123.8357 -118.8751 -0.0738 5.4930 -0.0780

JOB |

Energies

Energy Value Units
SCF Done: -885.236037114 Eh
Zero-point correction 0.414841 Eh
Thermal correction to Energy 0.438746 Eh
Thermal correction to Enthalpy 0.439691 Eh
Thermal correction to Gibbs Free Energy 0.359999 Eh
Sum of electronic and zero-point Energies -884.821197 Eh
Sum of electronic and thermal Energies -884.797291 Eh
Sum of electronic and thermal Enthalpies -884.796346 Eh
Sum of electronic and thermal Free Energies -884.876038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.0101 0.7679 0.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2407 -119.0588 -124.0656 -5.3461 -0.0505 0.0332

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