GENERAL INFO

Title: 000097400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63609
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: -1146.42556121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3849 -1.4636 7.9349 9.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6508 -135.1845 -145.7338 4.7827 4.8323 2.8893

JOB |

Energies

Energy Value Units
SCF Done: -1146.42556468 Eh
Zero-point correction 0.390357 Eh
Thermal correction to Energy 0.417239 Eh
Thermal correction to Enthalpy 0.418184 Eh
Thermal correction to Gibbs Free Energy 0.326328 Eh
Sum of electronic and zero-point Energies -1146.035208 Eh
Sum of electronic and thermal Energies -1146.008325 Eh
Sum of electronic and thermal Enthalpies -1146.007381 Eh
Sum of electronic and thermal Free Energies -1146.099237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3881 -0.0229 8.0671 9.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6049 -134.7486 -147.6917 4.6990 3.5862 1.2625

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