GENERAL INFO

Title: 000026900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -926.685971969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3882 -2.5182 -1.2679 3.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6520 -142.2192 -131.6465 7.0356 -1.6494 3.2817

JOB |

Energies

Energy Value Units
SCF Done: -926.685957255 Eh
Zero-point correction 0.473548 Eh
Thermal correction to Energy 0.499152 Eh
Thermal correction to Enthalpy 0.500096 Eh
Thermal correction to Gibbs Free Energy 0.418706 Eh
Sum of electronic and zero-point Energies -926.212409 Eh
Sum of electronic and thermal Energies -926.186806 Eh
Sum of electronic and thermal Enthalpies -926.185861 Eh
Sum of electronic and thermal Free Energies -926.267251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3800 -2.4849 1.3461 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2161 -142.7197 -131.4326 -6.9062 -1.4416 -2.8809

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