GENERAL INFO

Title: 000265706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166465
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: -1335.19946683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9928 1.4896 0.3959 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8417 -120.7806 -172.8053 -1.8368 -1.0048 -7.1898

JOB |

Energies

Energy Value Units
SCF Done: -1335.19949851 Eh
Zero-point correction 0.382986 Eh
Thermal correction to Energy 0.408753 Eh
Thermal correction to Enthalpy 0.409697 Eh
Thermal correction to Gibbs Free Energy 0.326524 Eh
Sum of electronic and zero-point Energies -1334.816512 Eh
Sum of electronic and thermal Energies -1334.790745 Eh
Sum of electronic and thermal Enthalpies -1334.789801 Eh
Sum of electronic and thermal Free Energies -1334.872974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7965 2.8161 0.4184 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9919 -164.7995 -172.4716 6.0258 8.2208 0.2499

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