GENERAL INFO

Title: 000006843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -959.215143047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9596 3.4776 -0.2036 5.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8798 -116.8512 -129.4566 2.5169 3.1331 3.9095

JOB |

Energies

Energy Value Units
SCF Done: -959.215154419 Eh
Zero-point correction 0.398763 Eh
Thermal correction to Energy 0.423096 Eh
Thermal correction to Enthalpy 0.424040 Eh
Thermal correction to Gibbs Free Energy 0.341860 Eh
Sum of electronic and zero-point Energies -958.816391 Eh
Sum of electronic and thermal Energies -958.792058 Eh
Sum of electronic and thermal Enthalpies -958.791114 Eh
Sum of electronic and thermal Free Energies -958.873295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4041 3.9298 0.8811 5.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8912 -113.7530 -129.9466 -8.4645 -1.0204 -0.7320

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