GENERAL INFO

Title: 000039598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1124.15560933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 -0.1809 -0.2297 0.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9128 -133.5194 -146.3363 -7.4869 0.6703 -4.1813

JOB |

Energies

Energy Value Units
SCF Done: -1124.15566866 Eh
Zero-point correction 0.363197 Eh
Thermal correction to Energy 0.385227 Eh
Thermal correction to Enthalpy 0.386171 Eh
Thermal correction to Gibbs Free Energy 0.310913 Eh
Sum of electronic and zero-point Energies -1123.792472 Eh
Sum of electronic and thermal Energies -1123.770442 Eh
Sum of electronic and thermal Enthalpies -1123.769498 Eh
Sum of electronic and thermal Free Energies -1123.844756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0380 0.1989 0.2133 0.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1679 -134.0837 -145.5088 6.8949 -0.6609 -5.5967

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