GENERAL INFO

Title: 000211964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O5
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: -1369.87347361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 -1.8640 2.1608 2.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5732 -164.6133 -178.1063 -7.7607 5.0316 6.4117

JOB |

Energies

Energy Value Units
SCF Done: -1369.87342101 Eh
Zero-point correction 0.420063 Eh
Thermal correction to Energy 0.448483 Eh
Thermal correction to Enthalpy 0.449427 Eh
Thermal correction to Gibbs Free Energy 0.356550 Eh
Sum of electronic and zero-point Energies -1369.453358 Eh
Sum of electronic and thermal Energies -1369.424938 Eh
Sum of electronic and thermal Enthalpies -1369.423994 Eh
Sum of electronic and thermal Free Energies -1369.516871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9553 2.6976 -0.6081 2.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6723 -171.7244 -167.3067 13.0607 -3.0957 7.3452

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