GENERAL INFO

Title: 000297014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3O3
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: -1318.94480866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5946 -0.1606 4.0961 5.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6203 -186.2952 -176.9507 -0.6062 -2.5872 -2.9018

JOB |

Energies

Energy Value Units
SCF Done: -1318.94475162 Eh
Zero-point correction 0.464708 Eh
Thermal correction to Energy 0.492782 Eh
Thermal correction to Enthalpy 0.493726 Eh
Thermal correction to Gibbs Free Energy 0.401820 Eh
Sum of electronic and zero-point Energies -1318.480044 Eh
Sum of electronic and thermal Energies -1318.451970 Eh
Sum of electronic and thermal Enthalpies -1318.451026 Eh
Sum of electronic and thermal Free Energies -1318.542931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5632 -0.5487 4.0902 5.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9377 -187.1012 -176.6412 -2.3945 2.3151 1.4385

Report data Creative Commons License
This HTML file Creative Commons License