GENERAL INFO

Title: 000170365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1046.73013813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2408 -3.3603 1.7186 5.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6718 -116.7123 -143.4256 -10.0343 -14.1865 -11.2623

JOB |

Energies

Energy Value Units
SCF Done: -1046.73015088 Eh
Zero-point correction 0.323563 Eh
Thermal correction to Energy 0.345551 Eh
Thermal correction to Enthalpy 0.346495 Eh
Thermal correction to Gibbs Free Energy 0.271714 Eh
Sum of electronic and zero-point Energies -1046.406588 Eh
Sum of electronic and thermal Energies -1046.384600 Eh
Sum of electronic and thermal Enthalpies -1046.383656 Eh
Sum of electronic and thermal Free Energies -1046.458437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4479 2.9373 -1.9535 5.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8367 -116.6518 -140.9743 9.1403 15.1141 -12.4439

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