GENERAL INFO

Title: 000091233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59297
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: -1146.44029194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4670 0.0057 2.1407 2.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0706 -139.2135 -144.9152 -10.1039 -17.0289 -7.4052

JOB |

Energies

Energy Value Units
SCF Done: -1146.44031257 Eh
Zero-point correction 0.391594 Eh
Thermal correction to Energy 0.417385 Eh
Thermal correction to Enthalpy 0.418329 Eh
Thermal correction to Gibbs Free Energy 0.330989 Eh
Sum of electronic and zero-point Energies -1146.048718 Eh
Sum of electronic and thermal Energies -1146.022928 Eh
Sum of electronic and thermal Enthalpies -1146.021984 Eh
Sum of electronic and thermal Free Energies -1146.109323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3962 0.2633 2.1713 2.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4174 -139.5752 -142.3092 -11.8947 -16.4835 -6.9872

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