GENERAL INFO

Title: 000050059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33113
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: -959.220766512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3291 -2.9845 0.7570 3.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9027 -122.3517 -129.7839 1.7882 6.8004 2.2655

JOB |

Energies

Energy Value Units
SCF Done: -959.220757816 Eh
Zero-point correction 0.399359 Eh
Thermal correction to Energy 0.423356 Eh
Thermal correction to Enthalpy 0.424300 Eh
Thermal correction to Gibbs Free Energy 0.341071 Eh
Sum of electronic and zero-point Energies -958.821399 Eh
Sum of electronic and thermal Energies -958.797402 Eh
Sum of electronic and thermal Enthalpies -958.796458 Eh
Sum of electronic and thermal Free Energies -958.879687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3360 -2.5249 1.7571 3.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6299 -123.0480 -129.8798 3.9846 5.4297 -0.6327

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