GENERAL INFO

Title: 000085713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54154
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: -1008.82569838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2649 1.2077 1.2792 3.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7114 -115.0650 -130.0953 1.5265 -26.8540 4.7237

JOB |

Energies

Energy Value Units
SCF Done: -1008.82571475 Eh
Zero-point correction 0.321461 Eh
Thermal correction to Energy 0.343529 Eh
Thermal correction to Enthalpy 0.344473 Eh
Thermal correction to Gibbs Free Energy 0.267054 Eh
Sum of electronic and zero-point Energies -1008.504254 Eh
Sum of electronic and thermal Energies -1008.482186 Eh
Sum of electronic and thermal Enthalpies -1008.481242 Eh
Sum of electronic and thermal Free Energies -1008.558661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2370 -1.6866 0.6567 3.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6097 -113.1335 -133.2585 -8.5204 23.8873 0.8117

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