GENERAL INFO

Title: 000131652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 O 4
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: -1122.91181265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4929 1.4208 -0.7558 5.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9824 -130.4284 -144.4347 -11.0368 3.9922 0.1799

JOB |

Energies

Energy Value Units
SCF Done: -1122.91176903 Eh
Zero-point correction 0.332847 Eh
Thermal correction to Energy 0.357374 Eh
Thermal correction to Enthalpy 0.358318 Eh
Thermal correction to Gibbs Free Energy 0.276484 Eh
Sum of electronic and zero-point Energies -1122.578922 Eh
Sum of electronic and thermal Energies -1122.554395 Eh
Sum of electronic and thermal Enthalpies -1122.553451 Eh
Sum of electronic and thermal Free Energies -1122.635285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5343 -1.1790 0.8578 5.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6674 -129.8135 -143.3337 9.8165 -0.9744 5.0388

Report data Creative Commons License
This HTML file Creative Commons License