GENERAL INFO

Title: 000087670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 4 O 2
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: -1144.45361522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3968 1.0935 -0.7940 1.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7172 -156.9498 -154.3401 1.9662 -2.4432 3.2216

JOB |

Energies

Energy Value Units
SCF Done: -1144.45364188 Eh
Zero-point correction 0.406661 Eh
Thermal correction to Energy 0.431469 Eh
Thermal correction to Enthalpy 0.432413 Eh
Thermal correction to Gibbs Free Energy 0.348697 Eh
Sum of electronic and zero-point Energies -1144.046981 Eh
Sum of electronic and thermal Energies -1144.022173 Eh
Sum of electronic and thermal Enthalpies -1144.021229 Eh
Sum of electronic and thermal Free Energies -1144.104945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5012 -1.1956 0.3041 1.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8532 -158.3220 -152.4462 -3.9776 1.2257 0.9444

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