GENERAL INFO

Title: 000226441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144062
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: -1335.29710047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4363 1.7469 -2.3599 4.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8357 -149.2876 -160.8652 -7.2571 -0.0592 -15.1273

JOB |

Energies

Energy Value Units
SCF Done: -1335.29695141 Eh
Zero-point correction 0.387092 Eh
Thermal correction to Energy 0.412567 Eh
Thermal correction to Enthalpy 0.413511 Eh
Thermal correction to Gibbs Free Energy 0.325604 Eh
Sum of electronic and zero-point Energies -1334.909859 Eh
Sum of electronic and thermal Energies -1334.884385 Eh
Sum of electronic and thermal Enthalpies -1334.883441 Eh
Sum of electronic and thermal Free Energies -1334.971347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7434 2.4400 0.6861 4.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4675 -141.2616 -167.9965 8.5829 -2.1959 5.7677

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