GENERAL INFO

Title: 000057255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -845.998646779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3338 6.2369 -1.5328 6.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9599 -123.2152 -117.6888 5.6693 -9.1419 -1.3731

JOB |

Energies

Energy Value Units
SCF Done: -845.998595520 Eh
Zero-point correction 0.388156 Eh
Thermal correction to Energy 0.409755 Eh
Thermal correction to Enthalpy 0.410699 Eh
Thermal correction to Gibbs Free Energy 0.337738 Eh
Sum of electronic and zero-point Energies -845.610439 Eh
Sum of electronic and thermal Energies -845.588841 Eh
Sum of electronic and thermal Enthalpies -845.587897 Eh
Sum of electronic and thermal Free Energies -845.660857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4661 -5.9837 -2.2527 6.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0658 -123.5216 -117.4300 3.9090 9.8807 0.1512

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