GENERAL INFO

Title: 000216563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O5
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: -1144.04493967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9160 -0.4421 -0.9072 2.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3763 -130.4102 -143.1521 -1.3599 -3.8371 0.5160

JOB |

Energies

Energy Value Units
SCF Done: -1144.04485435 Eh
Zero-point correction 0.345347 Eh
Thermal correction to Energy 0.369984 Eh
Thermal correction to Enthalpy 0.370928 Eh
Thermal correction to Gibbs Free Energy 0.287924 Eh
Sum of electronic and zero-point Energies -1143.699507 Eh
Sum of electronic and thermal Energies -1143.674871 Eh
Sum of electronic and thermal Enthalpies -1143.673927 Eh
Sum of electronic and thermal Free Energies -1143.756931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8632 0.5248 0.9725 2.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0397 -131.3618 -143.2687 -2.8657 -2.8083 -2.6728

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