GENERAL INFO

Title: 000133606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68257
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: -1146.42013995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6898 1.0609 -4.5994 4.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9608 -152.9902 -144.1425 3.9365 -1.3721 0.7492

JOB |

Energies

Energy Value Units
SCF Done: -1146.42008271 Eh
Zero-point correction 0.390778 Eh
Thermal correction to Energy 0.416657 Eh
Thermal correction to Enthalpy 0.417601 Eh
Thermal correction to Gibbs Free Energy 0.329588 Eh
Sum of electronic and zero-point Energies -1146.029305 Eh
Sum of electronic and thermal Energies -1146.003426 Eh
Sum of electronic and thermal Enthalpies -1146.002482 Eh
Sum of electronic and thermal Free Energies -1146.090494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0996 0.9474 -4.5447 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0879 -150.8103 -145.4317 -8.2315 -2.0213 1.2260

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