GENERAL INFO

Title: 000281042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O
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: -1069.24718585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7134 -2.0764 1.9341 3.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2871 -146.6928 -156.7738 4.2896 4.9390 -4.2445

JOB |

Energies

Energy Value Units
SCF Done: -1069.24715873 Eh
Zero-point correction 0.404190 Eh
Thermal correction to Energy 0.426186 Eh
Thermal correction to Enthalpy 0.427130 Eh
Thermal correction to Gibbs Free Energy 0.354264 Eh
Sum of electronic and zero-point Energies -1068.842968 Eh
Sum of electronic and thermal Energies -1068.820973 Eh
Sum of electronic and thermal Enthalpies -1068.820029 Eh
Sum of electronic and thermal Free Energies -1068.892895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3288 -2.3223 -2.1448 3.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2159 -150.4635 -154.8366 -1.2126 0.6730 7.1178

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