GENERAL INFO

Title: 000054532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.77184082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6397 -0.6485 -0.4991 1.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2804 -132.7852 -147.3586 -9.2458 -5.7737 3.9607

JOB |

Energies

Energy Value Units
SCF Done: -1075.77188490 Eh
Zero-point correction 0.464319 Eh
Thermal correction to Energy 0.489870 Eh
Thermal correction to Enthalpy 0.490815 Eh
Thermal correction to Gibbs Free Energy 0.404237 Eh
Sum of electronic and zero-point Energies -1075.307566 Eh
Sum of electronic and thermal Energies -1075.282014 Eh
Sum of electronic and thermal Enthalpies -1075.281070 Eh
Sum of electronic and thermal Free Energies -1075.367648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6882 0.5661 0.4344 1.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1806 -133.6080 -148.0050 9.8976 4.6112 0.8145

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