GENERAL INFO

Title: 000122027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1084.80794380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1440 -3.8823 -4.4670 8.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2106 -124.3133 -140.7365 8.7944 -14.4137 -5.1146

JOB |

Energies

Energy Value Units
SCF Done: -1084.80793129 Eh
Zero-point correction 0.332200 Eh
Thermal correction to Energy 0.352921 Eh
Thermal correction to Enthalpy 0.353865 Eh
Thermal correction to Gibbs Free Energy 0.283052 Eh
Sum of electronic and zero-point Energies -1084.475731 Eh
Sum of electronic and thermal Energies -1084.455010 Eh
Sum of electronic and thermal Enthalpies -1084.454066 Eh
Sum of electronic and thermal Free Energies -1084.524879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1501 4.0168 -4.3380 8.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2122 -125.3196 -141.6524 10.5540 14.3328 4.9262

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