GENERAL INFO

Title: 000043329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29345
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: -1075.77851849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3661 4.6278 0.4768 4.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8889 -143.4147 -147.0573 4.8492 -1.1380 -0.7109

JOB |

Energies

Energy Value Units
SCF Done: -1075.77852025 Eh
Zero-point correction 0.464262 Eh
Thermal correction to Energy 0.489878 Eh
Thermal correction to Enthalpy 0.490822 Eh
Thermal correction to Gibbs Free Energy 0.403962 Eh
Sum of electronic and zero-point Energies -1075.314258 Eh
Sum of electronic and thermal Energies -1075.288642 Eh
Sum of electronic and thermal Enthalpies -1075.287698 Eh
Sum of electronic and thermal Free Energies -1075.374558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2613 -4.6379 0.4472 4.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7214 -144.7768 -147.0554 4.9525 1.1378 0.7938

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