GENERAL INFO

Title: 000269354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N4O4
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: -1445.90196808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -5.3809 5.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5071 -183.9991 -192.0469 -94.3704 0.0021 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1445.90196570 Eh
Zero-point correction 0.416889 Eh
Thermal correction to Energy 0.445090 Eh
Thermal correction to Enthalpy 0.446034 Eh
Thermal correction to Gibbs Free Energy 0.352974 Eh
Sum of electronic and zero-point Energies -1445.485077 Eh
Sum of electronic and thermal Energies -1445.456876 Eh
Sum of electronic and thermal Enthalpies -1445.455932 Eh
Sum of electronic and thermal Free Energies -1445.548992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 5.3809 5.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1015 -183.4040 -192.3943 94.5276 0.0021 0.0006

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