GENERAL INFO

Title: 000111459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -996.123082584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8429 5.7538 0.2461 6.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2133 -138.1477 -133.2530 -25.9564 -0.1437 -0.1553

JOB |

Energies

Energy Value Units
SCF Done: -996.123069276 Eh
Zero-point correction 0.382073 Eh
Thermal correction to Energy 0.405694 Eh
Thermal correction to Enthalpy 0.406638 Eh
Thermal correction to Gibbs Free Energy 0.325926 Eh
Sum of electronic and zero-point Energies -995.740996 Eh
Sum of electronic and thermal Energies -995.717376 Eh
Sum of electronic and thermal Enthalpies -995.716431 Eh
Sum of electronic and thermal Free Energies -995.797143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9527 5.6784 -0.2593 6.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4378 -136.9502 -133.2275 27.4884 -0.1826 -0.2485

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