GENERAL INFO

Title: 000206985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N2O5
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: -1369.84643840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 -5.7976 0.1807 5.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9136 -176.9929 -172.3290 -24.1872 -7.0787 -6.7355

JOB |

Energies

Energy Value Units
SCF Done: -1369.84642367 Eh
Zero-point correction 0.337064 Eh
Thermal correction to Energy 0.361869 Eh
Thermal correction to Enthalpy 0.362814 Eh
Thermal correction to Gibbs Free Energy 0.276759 Eh
Sum of electronic and zero-point Energies -1369.509359 Eh
Sum of electronic and thermal Energies -1369.484554 Eh
Sum of electronic and thermal Enthalpies -1369.483610 Eh
Sum of electronic and thermal Free Energies -1369.569665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2753 -4.8272 -3.2072 5.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3925 -179.6301 -167.9861 26.1585 6.7385 1.0384

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