GENERAL INFO

Title: 000002404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 4 O 2
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: -1372.87712598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3186 7.8993 2.4370 8.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8418 -167.7081 -183.5898 4.4991 -2.5462 -5.9824

JOB |

Energies

Energy Value Units
SCF Done: -1372.87709222 Eh
Zero-point correction 0.446871 Eh
Thermal correction to Energy 0.474141 Eh
Thermal correction to Enthalpy 0.475085 Eh
Thermal correction to Gibbs Free Energy 0.389453 Eh
Sum of electronic and zero-point Energies -1372.430221 Eh
Sum of electronic and thermal Energies -1372.402951 Eh
Sum of electronic and thermal Enthalpies -1372.402007 Eh
Sum of electronic and thermal Free Energies -1372.487639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2484 -6.3052 -1.0648 8.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8408 -183.8171 -181.5752 2.7037 6.0431 2.3369

Report data Creative Commons License
This HTML file Creative Commons License