GENERAL INFO

Title: 000269829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174167
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: -1335.29812777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6348 -176.9677 -174.2007 7.8326 34.1206 3.0259

JOB |

Energies

Energy Value Units
SCF Done: -1335.29809287 Eh
Zero-point correction 0.383360 Eh
Thermal correction to Energy 0.410640 Eh
Thermal correction to Enthalpy 0.411584 Eh
Thermal correction to Gibbs Free Energy 0.320910 Eh
Sum of electronic and zero-point Energies -1334.914733 Eh
Sum of electronic and thermal Energies -1334.887453 Eh
Sum of electronic and thermal Enthalpies -1334.886509 Eh
Sum of electronic and thermal Free Energies -1334.977183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9936 -171.2180 -178.5866 -33.3006 -4.2125 -1.5226

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