GENERAL INFO

Title: 000258340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161142
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: -1327.87078339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3268 -2.0258 -0.2857 10.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0852 -155.7628 -174.2051 -8.1533 9.7000 -4.5823

JOB |

Energies

Energy Value Units
SCF Done: -1327.87073147 Eh
Zero-point correction 0.332264 Eh
Thermal correction to Energy 0.355914 Eh
Thermal correction to Enthalpy 0.356858 Eh
Thermal correction to Gibbs Free Energy 0.276581 Eh
Sum of electronic and zero-point Energies -1327.538467 Eh
Sum of electronic and thermal Energies -1327.514818 Eh
Sum of electronic and thermal Enthalpies -1327.513873 Eh
Sum of electronic and thermal Free Energies -1327.594151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0122 2.5456 2.0251 10.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3692 -161.8592 -171.8531 16.1669 -0.2322 6.8694

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