GENERAL INFO

Title: 000209856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 3 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: -865.384999507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1717 2.7073 -0.4227 5.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8648 -127.6563 -124.7753 -8.2935 3.5928 10.5098

JOB |

Energies

Energy Value Units
SCF Done: -865.384905398 Eh
Zero-point correction 0.427323 Eh
Thermal correction to Energy 0.451839 Eh
Thermal correction to Enthalpy 0.452783 Eh
Thermal correction to Gibbs Free Energy 0.367338 Eh
Sum of electronic and zero-point Energies -864.957582 Eh
Sum of electronic and thermal Energies -864.933067 Eh
Sum of electronic and thermal Enthalpies -864.932122 Eh
Sum of electronic and thermal Free Energies -865.017568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3403 1.6517 -1.7340 5.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3444 -116.1595 -134.4334 -4.3977 7.7164 4.4687

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