GENERAL INFO

Title: 000253647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N4O6
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: -1594.90524601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8984 3.0032 -2.3164 15.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9402 -178.0041 -181.4210 16.4490 -13.0359 -14.1282

JOB |

Energies

Energy Value Units
SCF Done: -1594.90521525 Eh
Zero-point correction 0.405074 Eh
Thermal correction to Energy 0.433755 Eh
Thermal correction to Enthalpy 0.434699 Eh
Thermal correction to Gibbs Free Energy 0.338243 Eh
Sum of electronic and zero-point Energies -1594.500142 Eh
Sum of electronic and thermal Energies -1594.471460 Eh
Sum of electronic and thermal Enthalpies -1594.470516 Eh
Sum of electronic and thermal Free Energies -1594.566972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9462 3.0030 1.9821 15.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6490 -168.8212 -190.7718 -16.4002 -13.0865 9.4907

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