GENERAL INFO

Title: 000105730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1037.68988392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4291 2.9523 -0.1015 3.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6904 -136.9366 -141.3667 -14.2429 -2.3409 2.9497

JOB |

Energies

Energy Value Units
SCF Done: -1037.68982019 Eh
Zero-point correction 0.456715 Eh
Thermal correction to Energy 0.481868 Eh
Thermal correction to Enthalpy 0.482813 Eh
Thermal correction to Gibbs Free Energy 0.399845 Eh
Sum of electronic and zero-point Energies -1037.233105 Eh
Sum of electronic and thermal Energies -1037.207952 Eh
Sum of electronic and thermal Enthalpies -1037.207008 Eh
Sum of electronic and thermal Free Energies -1037.289976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0137 -3.1137 -0.2106 3.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0541 -140.5696 -141.7499 -11.9519 1.6765 -3.4100

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