GENERAL INFO

Title: 000027096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -884.088301239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7653 3.5867 2.2662 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1965 -120.0013 -121.6340 -19.5436 -1.3708 -0.7647

JOB |

Energies

Energy Value Units
SCF Done: -884.088310227 Eh
Zero-point correction 0.394468 Eh
Thermal correction to Energy 0.417215 Eh
Thermal correction to Enthalpy 0.418159 Eh
Thermal correction to Gibbs Free Energy 0.340048 Eh
Sum of electronic and zero-point Energies -883.693842 Eh
Sum of electronic and thermal Energies -883.671096 Eh
Sum of electronic and thermal Enthalpies -883.670152 Eh
Sum of electronic and thermal Free Energies -883.748263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1290 3.6559 -1.7937 4.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0194 -124.4423 -121.5112 16.6192 1.1483 1.3401

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