GENERAL INFO

Title: 000198867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119158
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: -1037.70610574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1325 -3.5074 0.2584 4.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9479 -146.4436 -136.1816 3.0665 5.5187 -1.5947

JOB |

Energies

Energy Value Units
SCF Done: -1037.70607342 Eh
Zero-point correction 0.455209 Eh
Thermal correction to Energy 0.481842 Eh
Thermal correction to Enthalpy 0.482786 Eh
Thermal correction to Gibbs Free Energy 0.391493 Eh
Sum of electronic and zero-point Energies -1037.250864 Eh
Sum of electronic and thermal Energies -1037.224232 Eh
Sum of electronic and thermal Enthalpies -1037.223288 Eh
Sum of electronic and thermal Free Energies -1037.314581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5084 1.7513 -2.6068 4.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3663 -139.6993 -141.5072 -5.6205 -0.4824 4.4270

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