GENERAL INFO

Title: 000041603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27353
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: -1075.78904980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2838 -2.8484 0.7854 3.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4200 -139.4656 -148.1834 5.0450 4.5084 2.2147

JOB |

Energies

Energy Value Units
SCF Done: -1075.78904042 Eh
Zero-point correction 0.464563 Eh
Thermal correction to Energy 0.490093 Eh
Thermal correction to Enthalpy 0.491037 Eh
Thermal correction to Gibbs Free Energy 0.403994 Eh
Sum of electronic and zero-point Energies -1075.324477 Eh
Sum of electronic and thermal Energies -1075.298948 Eh
Sum of electronic and thermal Enthalpies -1075.298004 Eh
Sum of electronic and thermal Free Energies -1075.385046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3042 2.3810 1.7350 3.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1261 -140.2950 -148.0291 5.9349 -2.0811 1.1960

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