GENERAL INFO

Title: 000212341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O4
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: -1073.64734723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2507 -3.0487 1.0804 3.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2860 -144.3548 -142.1895 2.0596 -5.1016 7.0273

JOB |

Energies

Energy Value Units
SCF Done: -1073.64712944 Eh
Zero-point correction 0.435768 Eh
Thermal correction to Energy 0.458198 Eh
Thermal correction to Enthalpy 0.459143 Eh
Thermal correction to Gibbs Free Energy 0.382285 Eh
Sum of electronic and zero-point Energies -1073.211361 Eh
Sum of electronic and thermal Energies -1073.188931 Eh
Sum of electronic and thermal Enthalpies -1073.187987 Eh
Sum of electronic and thermal Free Energies -1073.264845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2393 1.8963 -2.6261 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0740 -136.5900 -148.8626 0.7608 5.6539 2.8309

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