GENERAL INFO

Title: 000059960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37440
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: -1075.79703456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3565 -3.9458 0.2481 4.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4061 -145.5436 -145.5011 0.6399 -0.2907 0.5617

JOB |

Energies

Energy Value Units
SCF Done: -1075.79708987 Eh
Zero-point correction 0.464067 Eh
Thermal correction to Energy 0.489730 Eh
Thermal correction to Enthalpy 0.490674 Eh
Thermal correction to Gibbs Free Energy 0.404800 Eh
Sum of electronic and zero-point Energies -1075.333023 Eh
Sum of electronic and thermal Energies -1075.307360 Eh
Sum of electronic and thermal Enthalpies -1075.306416 Eh
Sum of electronic and thermal Free Energies -1075.392290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9143 3.5415 -0.3870 4.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9359 -146.6483 -145.6212 1.4769 -0.3690 0.8570

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