GENERAL INFO

Title: 000030763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1196.94509176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7394 -2.1683 -3.1061 4.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0682 -143.3326 -138.3423 -3.2822 -4.3629 -2.9385

JOB |

Energies

Energy Value Units
SCF Done: -1196.94503304 Eh
Zero-point correction 0.329311 Eh
Thermal correction to Energy 0.353438 Eh
Thermal correction to Enthalpy 0.354382 Eh
Thermal correction to Gibbs Free Energy 0.272893 Eh
Sum of electronic and zero-point Energies -1196.615722 Eh
Sum of electronic and thermal Energies -1196.591595 Eh
Sum of electronic and thermal Enthalpies -1196.590651 Eh
Sum of electronic and thermal Free Energies -1196.672140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5798 -1.7801 3.4219 4.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0842 -142.6928 -140.3694 2.2086 -4.2875 4.0254

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