GENERAL INFO

Title: 000103324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 5 O 4
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: -1499.80847018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7122 -1.3334 -1.2817 15.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6852 -186.8434 -176.1878 -22.2199 22.9738 -1.9272

JOB |

Energies

Energy Value Units
SCF Done: -1499.80845921 Eh
Zero-point correction 0.410562 Eh
Thermal correction to Energy 0.439314 Eh
Thermal correction to Enthalpy 0.440258 Eh
Thermal correction to Gibbs Free Energy 0.344865 Eh
Sum of electronic and zero-point Energies -1499.397897 Eh
Sum of electronic and thermal Energies -1499.369145 Eh
Sum of electronic and thermal Enthalpies -1499.368201 Eh
Sum of electronic and thermal Free Energies -1499.463594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6879 -1.5279 1.3431 15.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.7205 -187.3966 -177.4480 27.0480 18.9589 2.7752

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