GENERAL INFO

Title: 000247092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O5
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: -989.370663615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2957 -2.4374 0.1051 2.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5193 -116.2199 -119.8762 19.3202 -7.5679 -13.4046

JOB |

Energies

Energy Value Units
SCF Done: -989.370664233 Eh
Zero-point correction 0.278993 Eh
Thermal correction to Energy 0.298350 Eh
Thermal correction to Enthalpy 0.299295 Eh
Thermal correction to Gibbs Free Energy 0.230896 Eh
Sum of electronic and zero-point Energies -989.091671 Eh
Sum of electronic and thermal Energies -989.072314 Eh
Sum of electronic and thermal Enthalpies -989.071370 Eh
Sum of electronic and thermal Free Energies -989.139769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4960 2.3954 0.2254 2.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7681 -116.5927 -123.7950 -19.7353 2.8766 -9.1031

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