GENERAL INFO

Title: 000057757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1036.53154922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9743 -0.4877 2.8288 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2538 -146.1789 -140.1844 -6.3904 -1.2559 -1.1736

JOB |

Energies

Energy Value Units
SCF Done: -1036.53159500 Eh
Zero-point correction 0.434794 Eh
Thermal correction to Energy 0.459903 Eh
Thermal correction to Enthalpy 0.460847 Eh
Thermal correction to Gibbs Free Energy 0.374723 Eh
Sum of electronic and zero-point Energies -1036.096801 Eh
Sum of electronic and thermal Energies -1036.071692 Eh
Sum of electronic and thermal Enthalpies -1036.070748 Eh
Sum of electronic and thermal Free Energies -1036.156872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9713 0.9517 2.7138 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2122 -145.6662 -141.0978 -5.9816 2.5603 1.9848

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