GENERAL INFO

Title: 000104093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1045.62410225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4947 1.3780 -2.7623 6.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5782 -130.5206 -136.4013 19.7609 7.1105 11.6442

JOB |

Energies

Energy Value Units
SCF Done: -1045.62411288 Eh
Zero-point correction 0.303844 Eh
Thermal correction to Energy 0.325558 Eh
Thermal correction to Enthalpy 0.326502 Eh
Thermal correction to Gibbs Free Energy 0.250910 Eh
Sum of electronic and zero-point Energies -1045.320268 Eh
Sum of electronic and thermal Energies -1045.298555 Eh
Sum of electronic and thermal Enthalpies -1045.297611 Eh
Sum of electronic and thermal Free Energies -1045.373203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5345 -1.1797 2.7742 6.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7878 -130.6505 -137.2464 -18.8833 -6.8964 11.5676

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