GENERAL INFO

Title: 000063258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 4 O 1
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: -1219.23633879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8595 0.9578 0.2850 1.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0110 -149.4741 -170.5455 -2.0475 4.3082 4.9075

JOB |

Energies

Energy Value Units
SCF Done: -1219.23629915 Eh
Zero-point correction 0.384882 Eh
Thermal correction to Energy 0.408294 Eh
Thermal correction to Enthalpy 0.409238 Eh
Thermal correction to Gibbs Free Energy 0.331484 Eh
Sum of electronic and zero-point Energies -1218.851417 Eh
Sum of electronic and thermal Energies -1218.828006 Eh
Sum of electronic and thermal Enthalpies -1218.827061 Eh
Sum of electronic and thermal Free Energies -1218.904816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6637 -1.1305 -0.1415 1.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0064 -148.6179 -171.9550 0.2576 -2.3464 2.4906

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