GENERAL INFO

Title: 000271869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171712
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: -1289.85277871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4973 -0.9359 0.5991 10.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9695 -164.6899 -163.9322 2.4556 -3.4509 -0.1005

JOB |

Energies

Energy Value Units
SCF Done: -1289.85282587 Eh
Zero-point correction 0.328157 Eh
Thermal correction to Energy 0.350707 Eh
Thermal correction to Enthalpy 0.351651 Eh
Thermal correction to Gibbs Free Energy 0.274208 Eh
Sum of electronic and zero-point Energies -1289.524669 Eh
Sum of electronic and thermal Energies -1289.502119 Eh
Sum of electronic and thermal Enthalpies -1289.501174 Eh
Sum of electronic and thermal Free Energies -1289.578617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5323 0.6780 0.1820 10.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4692 -164.5498 -163.8096 1.8853 2.2766 0.3079

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