GENERAL INFO

Title: 000002541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 6 O 3
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: -1478.81868061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0625 -2.9364 1.7652 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8843 -173.4261 -190.2104 2.7868 -10.8338 7.8423

JOB |

Energies

Energy Value Units
SCF Done: -1478.81879757 Eh
Zero-point correction 0.401888 Eh
Thermal correction to Energy 0.429445 Eh
Thermal correction to Enthalpy 0.430389 Eh
Thermal correction to Gibbs Free Energy 0.341991 Eh
Sum of electronic and zero-point Energies -1478.416910 Eh
Sum of electronic and thermal Energies -1478.389353 Eh
Sum of electronic and thermal Enthalpies -1478.388409 Eh
Sum of electronic and thermal Free Energies -1478.476807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6051 -2.6021 1.5630 4.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7118 -174.2472 -189.7678 2.6275 -11.6293 7.5383

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