GENERAL INFO

Title: 000157759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1007.58809832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1397 -2.4441 -1.7915 4.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7637 -133.0077 -121.9892 6.2669 -5.2081 6.3239

JOB |

Energies

Energy Value Units
SCF Done: -1007.58810072 Eh
Zero-point correction 0.295744 Eh
Thermal correction to Energy 0.316874 Eh
Thermal correction to Enthalpy 0.317818 Eh
Thermal correction to Gibbs Free Energy 0.244891 Eh
Sum of electronic and zero-point Energies -1007.292357 Eh
Sum of electronic and thermal Energies -1007.271226 Eh
Sum of electronic and thermal Enthalpies -1007.270282 Eh
Sum of electronic and thermal Free Energies -1007.343210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9347 2.6383 1.8626 4.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3837 -133.6041 -122.1531 -5.7900 4.9097 6.2651

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