GENERAL INFO

Title: 000239704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H16N2O3
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: -1295.74638160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -1.4541 -2.7816 3.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3154 -139.4166 -170.2448 0.0088 0.0000 0.0895

JOB |

Energies

Energy Value Units
SCF Done: -1295.74638528 Eh
Zero-point correction 0.341154 Eh
Thermal correction to Energy 0.364646 Eh
Thermal correction to Enthalpy 0.365590 Eh
Thermal correction to Gibbs Free Energy 0.285263 Eh
Sum of electronic and zero-point Energies -1295.405231 Eh
Sum of electronic and thermal Energies -1295.381739 Eh
Sum of electronic and thermal Enthalpies -1295.380795 Eh
Sum of electronic and thermal Free Energies -1295.461122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4708 0.0002 -2.7728 3.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9507 -148.3152 -170.5849 -0.0008 -0.2533 0.0001

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