GENERAL INFO

Title: 000285057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O3
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: -1262.50454436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2546 1.3548 2.5835 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3549 -166.0406 -184.0073 2.8329 -0.1739 10.3731

JOB |

Energies

Energy Value Units
SCF Done: -1262.50455530 Eh
Zero-point correction 0.428038 Eh
Thermal correction to Energy 0.454044 Eh
Thermal correction to Enthalpy 0.454988 Eh
Thermal correction to Gibbs Free Energy 0.369888 Eh
Sum of electronic and zero-point Energies -1262.076518 Eh
Sum of electronic and thermal Energies -1262.050511 Eh
Sum of electronic and thermal Enthalpies -1262.049567 Eh
Sum of electronic and thermal Free Energies -1262.134667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7246 2.3288 1.2992 3.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8002 -162.4022 -187.2797 -0.9313 -0.1319 -6.1909

Report data Creative Commons License
This HTML file Creative Commons License