GENERAL INFO

Title: 000034432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 N 2 O 6
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: -1289.19190243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0521 4.6936 4.4046 6.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2243 -159.8583 -161.5997 -9.3586 2.4350 -0.7794

JOB |

Energies

Energy Value Units
SCF Done: -1289.19197226 Eh
Zero-point correction 0.251077 Eh
Thermal correction to Energy 0.272212 Eh
Thermal correction to Enthalpy 0.273156 Eh
Thermal correction to Gibbs Free Energy 0.198192 Eh
Sum of electronic and zero-point Energies -1288.940895 Eh
Sum of electronic and thermal Energies -1288.919761 Eh
Sum of electronic and thermal Enthalpies -1288.918817 Eh
Sum of electronic and thermal Free Energies -1288.993780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3634 -5.8149 -2.7355 6.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0633 -156.9676 -160.8555 13.8056 -6.2553 -1.3392

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