GENERAL INFO

Title: 000268377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O4
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: -1292.24775639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7575 -149.3956 -166.2191 -4.3312 0.2888 3.9590

JOB |

Energies

Energy Value Units
SCF Done: -1292.24775803 Eh
Zero-point correction 0.371279 Eh
Thermal correction to Energy 0.394015 Eh
Thermal correction to Enthalpy 0.394959 Eh
Thermal correction to Gibbs Free Energy 0.315825 Eh
Sum of electronic and zero-point Energies -1291.876479 Eh
Sum of electronic and thermal Energies -1291.853743 Eh
Sum of electronic and thermal Enthalpies -1291.852799 Eh
Sum of electronic and thermal Free Energies -1291.931933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6987 -148.5969 -167.0756 4.1947 1.4050 0.5475

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