GENERAL INFO

Title: 000217904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O4
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: -1124.03116332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7257 -0.6633 -0.8326 5.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1342 -135.1904 -138.5857 -6.8857 -4.1383 -0.7452

JOB |

Energies

Energy Value Units
SCF Done: -1124.03113572 Eh
Zero-point correction 0.357048 Eh
Thermal correction to Energy 0.380991 Eh
Thermal correction to Enthalpy 0.381935 Eh
Thermal correction to Gibbs Free Energy 0.301952 Eh
Sum of electronic and zero-point Energies -1123.674088 Eh
Sum of electronic and thermal Energies -1123.650145 Eh
Sum of electronic and thermal Enthalpies -1123.649201 Eh
Sum of electronic and thermal Free Energies -1123.729184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6923 0.9217 0.8177 5.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7606 -134.8473 -138.6266 3.7012 3.5042 -0.7563

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