GENERAL INFO

Title: 000090463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1146.41266521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2493 3.9208 -3.4801 6.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7233 -158.7113 -135.9766 -2.9580 7.6129 -16.2918

JOB |

Energies

Energy Value Units
SCF Done: -1146.41266798 Eh
Zero-point correction 0.389979 Eh
Thermal correction to Energy 0.416047 Eh
Thermal correction to Enthalpy 0.416991 Eh
Thermal correction to Gibbs Free Energy 0.325964 Eh
Sum of electronic and zero-point Energies -1146.022689 Eh
Sum of electronic and thermal Energies -1145.996621 Eh
Sum of electronic and thermal Enthalpies -1145.995677 Eh
Sum of electronic and thermal Free Energies -1146.086704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3165 4.2425 3.0076 6.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3494 -156.2055 -138.7932 3.2844 7.4091 17.7631

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