GENERAL INFO

Title: 000233015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O4
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: -1218.63334391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2571 0.5319 1.2866 5.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6674 -140.5913 -160.6848 1.9566 16.1934 -2.8499

JOB |

Energies

Energy Value Units
SCF Done: -1218.63334877 Eh
Zero-point correction 0.323195 Eh
Thermal correction to Energy 0.345648 Eh
Thermal correction to Enthalpy 0.346593 Eh
Thermal correction to Gibbs Free Energy 0.267382 Eh
Sum of electronic and zero-point Energies -1218.310153 Eh
Sum of electronic and thermal Energies -1218.287700 Eh
Sum of electronic and thermal Enthalpies -1218.286756 Eh
Sum of electronic and thermal Free Energies -1218.365966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2824 -0.4673 -1.2065 5.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7261 -141.4304 -160.3577 -4.7797 -15.9993 -4.9534

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