GENERAL INFO

Title: 000287289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185007
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: -1335.25404779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9569 3.3423 1.5375 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9419 -153.3854 -172.1154 -6.8103 -1.5278 7.1802

JOB |

Energies

Energy Value Units
SCF Done: -1335.25393865 Eh
Zero-point correction 0.386022 Eh
Thermal correction to Energy 0.411668 Eh
Thermal correction to Enthalpy 0.412613 Eh
Thermal correction to Gibbs Free Energy 0.325644 Eh
Sum of electronic and zero-point Energies -1334.867917 Eh
Sum of electronic and thermal Energies -1334.842270 Eh
Sum of electronic and thermal Enthalpies -1334.841326 Eh
Sum of electronic and thermal Free Energies -1334.928295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1366 -1.9694 1.9112 4.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7586 -156.2669 -169.6219 9.2438 -2.4902 -9.7567

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