GENERAL INFO

Title: 000011695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 O 1
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: -693.533096901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4562 -3.4719 -2.4849 4.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3746 -104.5685 -99.3149 -1.4508 -2.2723 -5.1099

JOB |

Energies

Energy Value Units
SCF Done: -693.533109292 Eh
Zero-point correction 0.353720 Eh
Thermal correction to Energy 0.370526 Eh
Thermal correction to Enthalpy 0.371470 Eh
Thermal correction to Gibbs Free Energy 0.310574 Eh
Sum of electronic and zero-point Energies -693.179389 Eh
Sum of electronic and thermal Energies -693.162584 Eh
Sum of electronic and thermal Enthalpies -693.161639 Eh
Sum of electronic and thermal Free Energies -693.222535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5293 2.8041 -3.2083 4.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3670 -102.4418 -101.9677 -0.5661 2.3156 6.0784

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