GENERAL INFO

Title: 000226394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144174
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: -914.082693317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1163 -4.3876 0.0993 6.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2531 -123.0552 -110.7340 6.4516 -1.4758 -0.6196

JOB |

Energies

Energy Value Units
SCF Done: -914.082705593 Eh
Zero-point correction 0.273399 Eh
Thermal correction to Energy 0.291717 Eh
Thermal correction to Enthalpy 0.292662 Eh
Thermal correction to Gibbs Free Energy 0.227889 Eh
Sum of electronic and zero-point Energies -913.809307 Eh
Sum of electronic and thermal Energies -913.790988 Eh
Sum of electronic and thermal Enthalpies -913.790044 Eh
Sum of electronic and thermal Free Energies -913.854817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2733 -4.1951 -0.1750 6.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3457 -123.6428 -110.7014 -6.3614 -1.5269 0.5218

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