GENERAL INFO

Title: 000257834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4
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: -1028.25143483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0034 0.0000 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8896 -119.0721 -130.1446 0.1110 -15.8992 0.0864

JOB |

Energies

Energy Value Units
SCF Done: -1028.25144331 Eh
Zero-point correction 0.292817 Eh
Thermal correction to Energy 0.311916 Eh
Thermal correction to Enthalpy 0.312860 Eh
Thermal correction to Gibbs Free Energy 0.241290 Eh
Sum of electronic and zero-point Energies -1027.958626 Eh
Sum of electronic and thermal Energies -1027.939527 Eh
Sum of electronic and thermal Enthalpies -1027.938583 Eh
Sum of electronic and thermal Free Energies -1028.010153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0034 0.0001 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1164 -119.0715 -129.9186 -0.0041 -14.9592 -0.0026

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