GENERAL INFO

Title: 000263408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167663
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: -1293.40416979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3614 -1.9086 -1.5492 9.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1179 -172.5093 -157.3509 -1.7008 -3.6513 0.8286

JOB |

Energies

Energy Value Units
SCF Done: -1293.40416528 Eh
Zero-point correction 0.392736 Eh
Thermal correction to Energy 0.417973 Eh
Thermal correction to Enthalpy 0.418917 Eh
Thermal correction to Gibbs Free Energy 0.336168 Eh
Sum of electronic and zero-point Energies -1293.011430 Eh
Sum of electronic and thermal Energies -1292.986192 Eh
Sum of electronic and thermal Enthalpies -1292.985248 Eh
Sum of electronic and thermal Free Energies -1293.067997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6608 -0.4432 0.3970 9.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5596 -172.5053 -157.4761 -3.3733 1.4422 -2.2827

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