GENERAL INFO

Title: 000276840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174422
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: -1335.06514684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -11.0687 -0.0762 11.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1033 -195.5647 -178.3891 -0.0048 -2.8531 -0.1567

JOB |

Energies

Energy Value Units
SCF Done: -1335.06515107 Eh
Zero-point correction 0.379448 Eh
Thermal correction to Energy 0.407308 Eh
Thermal correction to Enthalpy 0.408252 Eh
Thermal correction to Gibbs Free Energy 0.314741 Eh
Sum of electronic and zero-point Energies -1334.685703 Eh
Sum of electronic and thermal Energies -1334.657843 Eh
Sum of electronic and thermal Enthalpies -1334.656899 Eh
Sum of electronic and thermal Free Energies -1334.750411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -11.0689 0.0000 11.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9130 -192.4360 -178.5789 0.0051 -1.2434 0.0105

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