GENERAL INFO

Title: 000059188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -806.741484353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9893 3.4063 -0.8506 4.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8325 -107.8374 -110.8092 -8.9192 0.2680 1.8165

JOB |

Energies

Energy Value Units
SCF Done: -806.741497571 Eh
Zero-point correction 0.364204 Eh
Thermal correction to Energy 0.383169 Eh
Thermal correction to Enthalpy 0.384113 Eh
Thermal correction to Gibbs Free Energy 0.317870 Eh
Sum of electronic and zero-point Energies -806.377294 Eh
Sum of electronic and thermal Energies -806.358329 Eh
Sum of electronic and thermal Enthalpies -806.357385 Eh
Sum of electronic and thermal Free Energies -806.423628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9617 -3.5334 0.0592 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3942 -108.6828 -110.0711 -8.6759 1.2361 -1.8862

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