GENERAL INFO

Title: 000278667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N4O4
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: -1290.00459019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7476 2.4898 -4.6690 7.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7348 -131.8870 -181.1033 14.9634 -11.2677 -12.1569

JOB |

Energies

Energy Value Units
SCF Done: -1290.00458298 Eh
Zero-point correction 0.324780 Eh
Thermal correction to Energy 0.349250 Eh
Thermal correction to Enthalpy 0.350194 Eh
Thermal correction to Gibbs Free Energy 0.268525 Eh
Sum of electronic and zero-point Energies -1289.679803 Eh
Sum of electronic and thermal Energies -1289.655333 Eh
Sum of electronic and thermal Enthalpies -1289.654389 Eh
Sum of electronic and thermal Free Energies -1289.736058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0298 -5.2303 -4.3668 7.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3015 -156.9652 -170.5868 -11.7327 20.0775 -17.1916

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