GENERAL INFO

Title: 000255634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O4
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: -1027.18080706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1800 -3.1177 0.0001 9.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2026 -118.4872 -129.0043 6.0173 0.0016 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1027.18080047 Eh
Zero-point correction 0.272061 Eh
Thermal correction to Energy 0.291160 Eh
Thermal correction to Enthalpy 0.292104 Eh
Thermal correction to Gibbs Free Energy 0.222521 Eh
Sum of electronic and zero-point Energies -1026.908739 Eh
Sum of electronic and thermal Energies -1026.889641 Eh
Sum of electronic and thermal Enthalpies -1026.888697 Eh
Sum of electronic and thermal Free Energies -1026.958280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1602 3.1753 -0.0001 9.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9726 -118.3023 -129.0043 -6.3378 -0.0017 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License