GENERAL INFO

Title: 000287388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184870
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: -1028.34483820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1702 2.8060 -0.4282 9.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9163 -129.9882 -124.6642 16.7548 3.9298 -1.1816

JOB |

Energies

Energy Value Units
SCF Done: -1028.34475878 Eh
Zero-point correction 0.292712 Eh
Thermal correction to Energy 0.313148 Eh
Thermal correction to Enthalpy 0.314092 Eh
Thermal correction to Gibbs Free Energy 0.241102 Eh
Sum of electronic and zero-point Energies -1028.052047 Eh
Sum of electronic and thermal Energies -1028.031611 Eh
Sum of electronic and thermal Enthalpies -1028.030667 Eh
Sum of electronic and thermal Free Energies -1028.103656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2247 -2.6546 -0.0297 9.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5049 -129.1447 -125.1816 -15.8246 -6.8763 -2.1147

Report data Creative Commons License
This HTML file Creative Commons License