GENERAL INFO

Title: 000289591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO3
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: -1208.38613829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0686 6.0407 -1.7090 6.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7139 -162.5889 -155.8801 -5.5975 -2.1273 -3.9833

JOB |

Energies

Energy Value Units
SCF Done: -1208.38609923 Eh
Zero-point correction 0.433602 Eh
Thermal correction to Energy 0.458485 Eh
Thermal correction to Enthalpy 0.459430 Eh
Thermal correction to Gibbs Free Energy 0.376367 Eh
Sum of electronic and zero-point Energies -1207.952497 Eh
Sum of electronic and thermal Energies -1207.927614 Eh
Sum of electronic and thermal Enthalpies -1207.926670 Eh
Sum of electronic and thermal Free Energies -1208.009732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5979 -6.1050 1.7100 6.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6559 -163.9565 -155.7693 5.8844 2.0598 -4.3809

Report data Creative Commons License
This HTML file Creative Commons License