GENERAL INFO

Title: 000049094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 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: -944.362828626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7711 0.1806 1.3859 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2942 -125.5023 -131.9496 3.7915 -3.3811 2.9489

JOB |

Energies

Energy Value Units
SCF Done: -944.362697640 Eh
Zero-point correction 0.437112 Eh
Thermal correction to Energy 0.458781 Eh
Thermal correction to Enthalpy 0.459725 Eh
Thermal correction to Gibbs Free Energy 0.384290 Eh
Sum of electronic and zero-point Energies -943.925586 Eh
Sum of electronic and thermal Energies -943.903917 Eh
Sum of electronic and thermal Enthalpies -943.902972 Eh
Sum of electronic and thermal Free Energies -943.978408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7504 -1.3957 0.2851 2.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0667 -129.1656 -128.4101 -1.6778 4.8897 4.3467

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