GENERAL INFO

Title: 000202276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1047.93592008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7529 -8.9829 3.3798 9.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9650 -123.2613 -131.1423 -26.6703 1.7914 0.6164

JOB |

Energies

Energy Value Units
SCF Done: -1047.93590925 Eh
Zero-point correction 0.348949 Eh
Thermal correction to Energy 0.370992 Eh
Thermal correction to Enthalpy 0.371936 Eh
Thermal correction to Gibbs Free Energy 0.294077 Eh
Sum of electronic and zero-point Energies -1047.586960 Eh
Sum of electronic and thermal Energies -1047.564917 Eh
Sum of electronic and thermal Enthalpies -1047.563973 Eh
Sum of electronic and thermal Free Energies -1047.641832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0230 9.5162 -0.0416 9.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3082 -122.7019 -130.6781 -26.2441 8.5274 -1.1900

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