GENERAL INFO

Title: 000272172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O6
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: -1177.45087263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1612 0.6336 -0.7845 10.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6109 -119.6964 -138.0687 6.2977 -1.8936 2.5351

JOB |

Energies

Energy Value Units
SCF Done: -1177.45087494 Eh
Zero-point correction 0.279222 Eh
Thermal correction to Energy 0.300760 Eh
Thermal correction to Enthalpy 0.301704 Eh
Thermal correction to Gibbs Free Energy 0.225070 Eh
Sum of electronic and zero-point Energies -1177.171653 Eh
Sum of electronic and thermal Energies -1177.150115 Eh
Sum of electronic and thermal Enthalpies -1177.149171 Eh
Sum of electronic and thermal Free Energies -1177.225805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1987 -0.4125 -0.2864 10.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7086 -119.6680 -137.6696 4.6221 -0.4459 -3.1462

Report data Creative Commons License
This HTML file Creative Commons License