GENERAL INFO

Title: 000046491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 6
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: -1274.48164220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3204 -1.5442 -1.8826 2.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3814 -143.5613 -156.5298 -1.2014 -8.7378 -9.8342

JOB |

Energies

Energy Value Units
SCF Done: -1274.48159168 Eh
Zero-point correction 0.368730 Eh
Thermal correction to Energy 0.394796 Eh
Thermal correction to Enthalpy 0.395740 Eh
Thermal correction to Gibbs Free Energy 0.309017 Eh
Sum of electronic and zero-point Energies -1274.112861 Eh
Sum of electronic and thermal Energies -1274.086796 Eh
Sum of electronic and thermal Enthalpies -1274.085852 Eh
Sum of electronic and thermal Free Energies -1274.172575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3389 1.3496 -2.0238 2.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8403 -141.9103 -158.0625 -0.0932 8.4920 8.9411

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