GENERAL INFO

Title: 000273247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17NO5
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: -1353.83561839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9252 -5.5640 -1.2310 5.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9687 -169.2901 -178.2370 -5.9339 -1.5537 3.3933

JOB |

Energies

Energy Value Units
SCF Done: -1353.83559817 Eh
Zero-point correction 0.348555 Eh
Thermal correction to Energy 0.374002 Eh
Thermal correction to Enthalpy 0.374946 Eh
Thermal correction to Gibbs Free Energy 0.289953 Eh
Sum of electronic and zero-point Energies -1353.487043 Eh
Sum of electronic and thermal Energies -1353.461596 Eh
Sum of electronic and thermal Enthalpies -1353.460652 Eh
Sum of electronic and thermal Free Energies -1353.545645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 5.6533 0.7720 5.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1530 -168.3477 -178.6599 6.2903 1.6356 2.8940

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