GENERAL INFO

Title: 000292010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2O3
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: -1260.08919833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2703 -2.2893 -0.8333 3.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7529 -152.4256 -171.8378 3.7932 -4.3633 -1.5203

JOB |

Energies

Energy Value Units
SCF Done: -1260.08919109 Eh
Zero-point correction 0.381743 Eh
Thermal correction to Energy 0.406836 Eh
Thermal correction to Enthalpy 0.407780 Eh
Thermal correction to Gibbs Free Energy 0.325736 Eh
Sum of electronic and zero-point Energies -1259.707448 Eh
Sum of electronic and thermal Energies -1259.682355 Eh
Sum of electronic and thermal Enthalpies -1259.681411 Eh
Sum of electronic and thermal Free Energies -1259.763455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2963 -2.2259 -0.9279 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5961 -152.5438 -172.1076 4.7676 -3.4235 -0.6498

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