GENERAL INFO

Title: 000171682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 5
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: -1185.66361980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5425 3.5013 -1.3162 5.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5803 -154.9716 -137.3631 3.2755 -2.4725 6.7989

JOB |

Energies

Energy Value Units
SCF Done: -1185.66362005 Eh
Zero-point correction 0.417337 Eh
Thermal correction to Energy 0.443822 Eh
Thermal correction to Enthalpy 0.444766 Eh
Thermal correction to Gibbs Free Energy 0.359454 Eh
Sum of electronic and zero-point Energies -1185.246283 Eh
Sum of electronic and thermal Energies -1185.219798 Eh
Sum of electronic and thermal Enthalpies -1185.218854 Eh
Sum of electronic and thermal Free Energies -1185.304166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7101 -0.8304 1.9157 5.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6602 -136.0585 -154.5780 3.3103 7.6020 -5.7572

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