GENERAL INFO

Title: 000266238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N6O2
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: -1404.77724285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0643 -0.6441 0.1984 0.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7889 -169.6947 -195.5125 9.9140 3.5739 -4.3113

JOB |

Energies

Energy Value Units
SCF Done: -1404.77725702 Eh
Zero-point correction 0.416976 Eh
Thermal correction to Energy 0.445400 Eh
Thermal correction to Enthalpy 0.446344 Eh
Thermal correction to Gibbs Free Energy 0.353309 Eh
Sum of electronic and zero-point Energies -1404.360281 Eh
Sum of electronic and thermal Energies -1404.331857 Eh
Sum of electronic and thermal Enthalpies -1404.330913 Eh
Sum of electronic and thermal Free Energies -1404.423948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.6731 0.0733 0.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5800 -169.6894 -196.4439 0.0046 -0.1203 -0.1608

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