GENERAL INFO

Title: 000258172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4
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: -951.104672459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7223 1.4109 -3.5735 4.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2723 -115.3509 -122.4420 -1.2271 18.6799 6.0195

JOB |

Energies

Energy Value Units
SCF Done: -951.104676149 Eh
Zero-point correction 0.258218 Eh
Thermal correction to Energy 0.277038 Eh
Thermal correction to Enthalpy 0.277982 Eh
Thermal correction to Gibbs Free Energy 0.208127 Eh
Sum of electronic and zero-point Energies -950.846459 Eh
Sum of electronic and thermal Energies -950.827639 Eh
Sum of electronic and thermal Enthalpies -950.826694 Eh
Sum of electronic and thermal Free Energies -950.896549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7286 -1.1460 -3.6626 4.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5381 -111.5621 -126.3081 10.4722 14.8308 -1.4719

Report data Creative Commons License
This HTML file Creative Commons License