GENERAL INFO

Title: 000211047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O4
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: -1291.27815014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.9525 0.0091 0.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2378 -167.5414 -171.7362 0.0918 -11.9510 -0.0155

JOB |

Energies

Energy Value Units
SCF Done: -1291.27815130 Eh
Zero-point correction 0.352012 Eh
Thermal correction to Energy 0.375952 Eh
Thermal correction to Enthalpy 0.376896 Eh
Thermal correction to Gibbs Free Energy 0.294393 Eh
Sum of electronic and zero-point Energies -1290.926139 Eh
Sum of electronic and thermal Energies -1290.902200 Eh
Sum of electronic and thermal Enthalpies -1290.901255 Eh
Sum of electronic and thermal Free Energies -1290.983759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.9525 -0.0049 0.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3633 -167.5531 -171.6102 -0.0328 12.0319 -0.0283

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