GENERAL INFO

Title: 000281562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H24N2O4
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: -1565.99456494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -2.7222 -0.0041 2.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8667 -185.2949 -200.4677 -0.0214 18.4692 0.0413

JOB |

Energies

Energy Value Units
SCF Done: -1565.99455931 Eh
Zero-point correction 0.461808 Eh
Thermal correction to Energy 0.490864 Eh
Thermal correction to Enthalpy 0.491809 Eh
Thermal correction to Gibbs Free Energy 0.398005 Eh
Sum of electronic and zero-point Energies -1565.532751 Eh
Sum of electronic and thermal Energies -1565.503695 Eh
Sum of electronic and thermal Enthalpies -1565.502751 Eh
Sum of electronic and thermal Free Energies -1565.596554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -2.7223 0.0035 2.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0314 -185.0194 -200.3036 0.0302 18.5332 0.0101

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