GENERAL INFO

Title: 000243864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O2
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: -1144.46433177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0002 3.6292 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8218 -157.1167 -157.4249 -30.5925 -0.0016 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1144.46431499 Eh
Zero-point correction 0.405375 Eh
Thermal correction to Energy 0.431015 Eh
Thermal correction to Enthalpy 0.431960 Eh
Thermal correction to Gibbs Free Energy 0.347912 Eh
Sum of electronic and zero-point Energies -1144.058940 Eh
Sum of electronic and thermal Energies -1144.033300 Eh
Sum of electronic and thermal Enthalpies -1144.032355 Eh
Sum of electronic and thermal Free Energies -1144.116403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0003 3.6292 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4256 -156.5142 -157.2445 -30.9425 -0.0013 -0.0020

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