GENERAL INFO

Title: 000052080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 4
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: -1094.37879240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6869 2.6936 -1.8565 3.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1731 -143.4114 -142.4143 1.2670 -5.6499 1.1875

JOB |

Energies

Energy Value Units
SCF Done: -1094.37871548 Eh
Zero-point correction 0.425909 Eh
Thermal correction to Energy 0.451888 Eh
Thermal correction to Enthalpy 0.452833 Eh
Thermal correction to Gibbs Free Energy 0.368101 Eh
Sum of electronic and zero-point Energies -1093.952806 Eh
Sum of electronic and thermal Energies -1093.926827 Eh
Sum of electronic and thermal Enthalpies -1093.925883 Eh
Sum of electronic and thermal Free Energies -1094.010614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5842 3.2557 -0.6608 3.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1863 -144.3789 -141.6426 2.3366 -5.5677 1.0936

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