GENERAL INFO

Title: 000269304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163718
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: -1028.31468021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2523 0.3981 7.5817 8.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7875 -127.4893 -131.7824 -1.7677 16.3023 -1.9407

JOB |

Energies

Energy Value Units
SCF Done: -1028.31468584 Eh
Zero-point correction 0.292341 Eh
Thermal correction to Energy 0.312547 Eh
Thermal correction to Enthalpy 0.313491 Eh
Thermal correction to Gibbs Free Energy 0.240907 Eh
Sum of electronic and zero-point Energies -1028.022345 Eh
Sum of electronic and thermal Energies -1028.002139 Eh
Sum of electronic and thermal Enthalpies -1028.001195 Eh
Sum of electronic and thermal Free Energies -1028.073778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7386 6.5281 -4.3739 8.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5623 -127.9747 -130.5155 14.4402 -4.2358 3.5532

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