GENERAL INFO

Title: 000265707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N2O3
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: -1220.81532355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0830 1.4895 -0.9763 2.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8077 -131.2630 -161.3080 -5.2257 3.8292 -1.4024

JOB |

Energies

Energy Value Units
SCF Done: -1220.81536658 Eh
Zero-point correction 0.351824 Eh
Thermal correction to Energy 0.374751 Eh
Thermal correction to Enthalpy 0.375695 Eh
Thermal correction to Gibbs Free Energy 0.298796 Eh
Sum of electronic and zero-point Energies -1220.463543 Eh
Sum of electronic and thermal Energies -1220.440615 Eh
Sum of electronic and thermal Enthalpies -1220.439671 Eh
Sum of electronic and thermal Free Energies -1220.516571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0313 2.2389 1.1989 2.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6769 -140.0517 -160.9671 8.8748 5.3536 1.7857

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