GENERAL INFO

Title: 000233627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138641
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: -1291.23779914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5057 0.0503 4.8847 4.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7675 -157.9119 -147.9624 -3.3089 0.3762 4.5414

JOB |

Energies

Energy Value Units
SCF Done: -1291.23778665 Eh
Zero-point correction 0.349945 Eh
Thermal correction to Energy 0.373997 Eh
Thermal correction to Enthalpy 0.374941 Eh
Thermal correction to Gibbs Free Energy 0.293767 Eh
Sum of electronic and zero-point Energies -1290.887842 Eh
Sum of electronic and thermal Energies -1290.863790 Eh
Sum of electronic and thermal Enthalpies -1290.862846 Eh
Sum of electronic and thermal Free Energies -1290.944019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9065 -3.8869 -2.3186 4.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3322 -147.5919 -161.7272 -2.5855 -6.5166 2.2563

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