GENERAL INFO

Title: 000190378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 4
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: -1112.87848581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5200 1.9874 1.5128 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2790 -151.7607 -140.1711 15.1572 -9.0856 -1.0561

JOB |

Energies

Energy Value Units
SCF Done: -1112.87831341 Eh
Zero-point correction 0.458845 Eh
Thermal correction to Energy 0.484103 Eh
Thermal correction to Enthalpy 0.485047 Eh
Thermal correction to Gibbs Free Energy 0.400838 Eh
Sum of electronic and zero-point Energies -1112.419468 Eh
Sum of electronic and thermal Energies -1112.394211 Eh
Sum of electronic and thermal Enthalpies -1112.393267 Eh
Sum of electronic and thermal Free Energies -1112.477475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4624 1.6959 1.8802 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0352 -152.6265 -141.1173 15.8809 -5.6737 -3.1584

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