GENERAL INFO

Title: 000280711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24N2O2
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: -1225.32831494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0922 4.4383 -0.8631 4.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9555 -168.2041 -173.4934 10.9830 -7.5861 2.7272

JOB |

Energies

Energy Value Units
SCF Done: -1225.32834793 Eh
Zero-point correction 0.425905 Eh
Thermal correction to Energy 0.451385 Eh
Thermal correction to Enthalpy 0.452329 Eh
Thermal correction to Gibbs Free Energy 0.365617 Eh
Sum of electronic and zero-point Energies -1224.902443 Eh
Sum of electronic and thermal Energies -1224.876963 Eh
Sum of electronic and thermal Enthalpies -1224.876019 Eh
Sum of electronic and thermal Free Energies -1224.962731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3958 4.4299 0.8197 4.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3760 -166.5194 -173.7878 -12.7077 -7.0792 -2.6499

Report data Creative Commons License
This HTML file Creative Commons License