GENERAL INFO

Title: 000205835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O4
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: -914.262869254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9867 -2.4427 -0.3920 6.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0725 -115.7542 -112.6763 -16.2962 -2.0804 -2.4540

JOB |

Energies

Energy Value Units
SCF Done: -914.262866563 Eh
Zero-point correction 0.276395 Eh
Thermal correction to Energy 0.294926 Eh
Thermal correction to Enthalpy 0.295870 Eh
Thermal correction to Gibbs Free Energy 0.229525 Eh
Sum of electronic and zero-point Energies -913.986472 Eh
Sum of electronic and thermal Energies -913.967941 Eh
Sum of electronic and thermal Enthalpies -913.966997 Eh
Sum of electronic and thermal Free Energies -914.033342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9791 2.4788 0.2634 6.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3786 -115.6620 -112.7683 16.0749 2.2180 -2.7666

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