GENERAL INFO

Title: 000042341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1008.68027608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8370 2.6160 1.9617 3.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8175 -127.5587 -123.8780 -21.7398 6.5954 5.3299

JOB |

Energies

Energy Value Units
SCF Done: -1008.68026840 Eh
Zero-point correction 0.319574 Eh
Thermal correction to Energy 0.340226 Eh
Thermal correction to Enthalpy 0.341170 Eh
Thermal correction to Gibbs Free Energy 0.269730 Eh
Sum of electronic and zero-point Energies -1008.360695 Eh
Sum of electronic and thermal Energies -1008.340043 Eh
Sum of electronic and thermal Enthalpies -1008.339099 Eh
Sum of electronic and thermal Free Energies -1008.410539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4473 2.9273 1.8446 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1596 -134.6121 -124.7312 -22.6443 6.1501 7.4784

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