GENERAL INFO

Title: 000291014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182219
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: -1327.88950163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4246 2.6007 -0.8245 9.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6083 -166.2114 -168.6764 0.5032 7.3909 -7.1225

JOB |

Energies

Energy Value Units
SCF Done: -1327.88952180 Eh
Zero-point correction 0.333405 Eh
Thermal correction to Energy 0.356461 Eh
Thermal correction to Enthalpy 0.357405 Eh
Thermal correction to Gibbs Free Energy 0.278928 Eh
Sum of electronic and zero-point Energies -1327.556117 Eh
Sum of electronic and thermal Energies -1327.533061 Eh
Sum of electronic and thermal Enthalpies -1327.532117 Eh
Sum of electronic and thermal Free Energies -1327.610594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5533 2.1817 -0.5002 9.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6026 -167.1741 -167.0997 2.9945 5.9379 -7.2701

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