GENERAL INFO

Title: 000243460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O4
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: -1293.52778986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0082 0.0000 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3789 -169.5512 -146.3714 0.5202 -37.8836 -0.2898

JOB |

Energies

Energy Value Units
SCF Done: -1293.52782395 Eh
Zero-point correction 0.390873 Eh
Thermal correction to Energy 0.418387 Eh
Thermal correction to Enthalpy 0.419331 Eh
Thermal correction to Gibbs Free Energy 0.328863 Eh
Sum of electronic and zero-point Energies -1293.136951 Eh
Sum of electronic and thermal Energies -1293.109437 Eh
Sum of electronic and thermal Enthalpies -1293.108493 Eh
Sum of electronic and thermal Free Energies -1293.198961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0082 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3667 -155.3811 -169.5461 25.5173 0.0091 0.0149

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