GENERAL INFO

Title: 000042352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 1
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: -845.812286101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4289 3.1151 -2.1148 3.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1704 -116.7344 -125.5206 -5.2614 1.2258 1.3715

JOB |

Energies

Energy Value Units
SCF Done: -845.812294313 Eh
Zero-point correction 0.380334 Eh
Thermal correction to Energy 0.398692 Eh
Thermal correction to Enthalpy 0.399636 Eh
Thermal correction to Gibbs Free Energy 0.332484 Eh
Sum of electronic and zero-point Energies -845.431961 Eh
Sum of electronic and thermal Energies -845.413602 Eh
Sum of electronic and thermal Enthalpies -845.412658 Eh
Sum of electronic and thermal Free Energies -845.479811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4143 3.1394 2.0817 3.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2963 -116.8641 -125.5569 5.8664 1.6158 -1.5353

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