GENERAL INFO

Title: 000263409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N4O4
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: -1327.89871192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6645 -1.3006 -0.2849 10.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6142 -173.0289 -164.4535 5.3625 -1.0606 4.3958

JOB |

Energies

Energy Value Units
SCF Done: -1327.89869108 Eh
Zero-point correction 0.332347 Eh
Thermal correction to Energy 0.356077 Eh
Thermal correction to Enthalpy 0.357022 Eh
Thermal correction to Gibbs Free Energy 0.276040 Eh
Sum of electronic and zero-point Energies -1327.566344 Eh
Sum of electronic and thermal Energies -1327.542614 Eh
Sum of electronic and thermal Enthalpies -1327.541669 Eh
Sum of electronic and thermal Free Energies -1327.622651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6563 -1.3908 0.0394 10.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5063 -171.7283 -165.7774 4.7706 -2.4553 5.4392

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