GENERAL INFO

Title: 000267295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165256
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: -1144.01299358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3413 1.5168 2.2211 6.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0716 -143.8389 -129.5919 5.3361 5.6513 4.9632

JOB |

Energies

Energy Value Units
SCF Done: -1144.01298113 Eh
Zero-point correction 0.350342 Eh
Thermal correction to Energy 0.372757 Eh
Thermal correction to Enthalpy 0.373701 Eh
Thermal correction to Gibbs Free Energy 0.296890 Eh
Sum of electronic and zero-point Energies -1143.662639 Eh
Sum of electronic and thermal Energies -1143.640224 Eh
Sum of electronic and thermal Enthalpies -1143.639280 Eh
Sum of electronic and thermal Free Energies -1143.716092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2942 -2.3505 -1.5164 6.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6431 -138.5568 -134.3381 -7.1941 -3.1310 8.5080

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