GENERAL INFO

Title: 000270772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO4
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: -1240.73018754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3303 1.2651 -5.5361 7.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1377 -138.1305 -157.1564 -7.4185 -1.8690 7.7918

JOB |

Energies

Energy Value Units
SCF Done: -1240.73023931 Eh
Zero-point correction 0.340935 Eh
Thermal correction to Energy 0.364359 Eh
Thermal correction to Enthalpy 0.365303 Eh
Thermal correction to Gibbs Free Energy 0.285499 Eh
Sum of electronic and zero-point Energies -1240.389304 Eh
Sum of electronic and thermal Energies -1240.365881 Eh
Sum of electronic and thermal Enthalpies -1240.364937 Eh
Sum of electronic and thermal Free Energies -1240.444741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4669 4.5501 5.4850 7.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6368 -149.3552 -159.2559 -6.5078 5.0410 -1.2967

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