GENERAL INFO

Title: 000128809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 7
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: -1349.49161997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7704 1.0899 -2.8126 5.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6272 -162.9280 -156.4899 12.5406 9.4864 -4.7669

JOB |

Energies

Energy Value Units
SCF Done: -1349.49157976 Eh
Zero-point correction 0.371336 Eh
Thermal correction to Energy 0.398348 Eh
Thermal correction to Enthalpy 0.399292 Eh
Thermal correction to Gibbs Free Energy 0.312118 Eh
Sum of electronic and zero-point Energies -1349.120244 Eh
Sum of electronic and thermal Energies -1349.093232 Eh
Sum of electronic and thermal Enthalpies -1349.092288 Eh
Sum of electronic and thermal Free Energies -1349.179461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7710 -0.7046 -2.9312 5.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9865 -164.3064 -155.1141 13.1712 -7.5068 4.0025

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