GENERAL INFO

Title: 000272866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2O4
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: -1335.28216412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3746 -2.7790 0.2146 2.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3650 -165.1746 -179.5408 5.2339 -1.3794 8.9194

JOB |

Energies

Energy Value Units
SCF Done: -1335.28215116 Eh
Zero-point correction 0.388137 Eh
Thermal correction to Energy 0.412667 Eh
Thermal correction to Enthalpy 0.413611 Eh
Thermal correction to Gibbs Free Energy 0.331915 Eh
Sum of electronic and zero-point Energies -1334.894014 Eh
Sum of electronic and thermal Energies -1334.869484 Eh
Sum of electronic and thermal Enthalpies -1334.868540 Eh
Sum of electronic and thermal Free Energies -1334.950236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 -2.7779 0.2408 2.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3430 -164.6012 -179.7153 5.1032 -1.5543 8.8010

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