GENERAL INFO

Title: 000096817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 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: -1201.73314932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5900 -1.1239 1.4598 4.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8619 -134.7200 -149.1272 -2.5016 -1.9943 16.8863

JOB |

Energies

Energy Value Units
SCF Done: -1201.73303921 Eh
Zero-point correction 0.409287 Eh
Thermal correction to Energy 0.435122 Eh
Thermal correction to Enthalpy 0.436066 Eh
Thermal correction to Gibbs Free Energy 0.352415 Eh
Sum of electronic and zero-point Energies -1201.323752 Eh
Sum of electronic and thermal Energies -1201.297918 Eh
Sum of electronic and thermal Enthalpies -1201.296973 Eh
Sum of electronic and thermal Free Energies -1201.380624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9540 3.6778 1.4863 4.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2272 -157.2539 -151.6184 -10.0657 -15.1713 4.8686

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