GENERAL INFO

Title: 000113226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -1000.85879152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6936 0.7720 5.0577 5.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9270 -132.9095 -138.2220 6.3802 15.4315 -3.9946

JOB |

Energies

Energy Value Units
SCF Done: -1000.85870894 Eh
Zero-point correction 0.471822 Eh
Thermal correction to Energy 0.497049 Eh
Thermal correction to Enthalpy 0.497993 Eh
Thermal correction to Gibbs Free Energy 0.413535 Eh
Sum of electronic and zero-point Energies -1000.386887 Eh
Sum of electronic and thermal Energies -1000.361660 Eh
Sum of electronic and thermal Enthalpies -1000.360716 Eh
Sum of electronic and thermal Free Energies -1000.445174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3872 -0.9933 5.0519 5.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3810 -132.1748 -136.5330 7.0712 -15.6544 2.7006

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