GENERAL INFO

Title: 000250447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N6O2
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: -1406.12409657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 -8.8566 -5.4923 10.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1843 -181.0154 -197.4314 0.8199 2.2906 -6.0688

JOB |

Energies

Energy Value Units
SCF Done: -1406.12410415 Eh
Zero-point correction 0.444663 Eh
Thermal correction to Energy 0.471984 Eh
Thermal correction to Enthalpy 0.472928 Eh
Thermal correction to Gibbs Free Energy 0.384639 Eh
Sum of electronic and zero-point Energies -1405.679441 Eh
Sum of electronic and thermal Energies -1405.652120 Eh
Sum of electronic and thermal Enthalpies -1405.651176 Eh
Sum of electronic and thermal Free Energies -1405.739465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1623 -0.6820 2.2309 10.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2863 -155.1359 -191.2451 2.4285 -9.3264 5.6214

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