GENERAL INFO

Title: 000260238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159762
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: -1293.38690176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5139 0.0216 -0.0032 5.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8883 -184.0013 -154.1378 -0.0458 -0.0734 -17.5180

JOB |

Energies

Energy Value Units
SCF Done: -1293.38685039 Eh
Zero-point correction 0.391139 Eh
Thermal correction to Energy 0.417390 Eh
Thermal correction to Enthalpy 0.418334 Eh
Thermal correction to Gibbs Free Energy 0.331000 Eh
Sum of electronic and zero-point Energies -1292.995711 Eh
Sum of electronic and thermal Energies -1292.969460 Eh
Sum of electronic and thermal Enthalpies -1292.968516 Eh
Sum of electronic and thermal Free Energies -1293.055851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5142 -0.0049 -0.0011 5.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8139 -173.5605 -164.5756 0.0032 0.0142 22.5765

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