GENERAL INFO

Title: 000230611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140662
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: -1335.28210254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.2955 0.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0992 -135.2236 -177.0728 10.9349 -0.0053 0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1335.28211356 Eh
Zero-point correction 0.384319 Eh
Thermal correction to Energy 0.410621 Eh
Thermal correction to Enthalpy 0.411565 Eh
Thermal correction to Gibbs Free Energy 0.324316 Eh
Sum of electronic and zero-point Energies -1334.897794 Eh
Sum of electronic and thermal Energies -1334.871492 Eh
Sum of electronic and thermal Enthalpies -1334.870548 Eh
Sum of electronic and thermal Free Energies -1334.957797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.2956 0.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2722 -136.0505 -177.1489 -11.9505 0.0059 0.0007

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