GENERAL INFO

Title: 000043446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29277
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: -845.932214682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1791 -1.7880 1.8255 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4099 -120.4554 -115.9424 5.4368 -5.4984 2.9930

JOB |

Energies

Energy Value Units
SCF Done: -845.932206826 Eh
Zero-point correction 0.386704 Eh
Thermal correction to Energy 0.409507 Eh
Thermal correction to Enthalpy 0.410451 Eh
Thermal correction to Gibbs Free Energy 0.332068 Eh
Sum of electronic and zero-point Energies -845.545503 Eh
Sum of electronic and thermal Energies -845.522700 Eh
Sum of electronic and thermal Enthalpies -845.521756 Eh
Sum of electronic and thermal Free Energies -845.600139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1326 1.8097 -1.8335 2.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7444 -120.6850 -115.6863 -5.5276 5.7098 2.9421

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