GENERAL INFO

Title: 000248282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O3
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: -1226.73614152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2271 -0.5760 -2.6620 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0067 -166.8630 -173.5846 10.5839 -7.1591 0.7008

JOB |

Energies

Energy Value Units
SCF Done: -1226.73610794 Eh
Zero-point correction 0.460236 Eh
Thermal correction to Energy 0.489414 Eh
Thermal correction to Enthalpy 0.490358 Eh
Thermal correction to Gibbs Free Energy 0.394792 Eh
Sum of electronic and zero-point Energies -1226.275872 Eh
Sum of electronic and thermal Energies -1226.246694 Eh
Sum of electronic and thermal Enthalpies -1226.245750 Eh
Sum of electronic and thermal Free Energies -1226.341316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2342 -1.6857 2.1282 4.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0779 -167.2990 -172.3374 -6.4194 -11.1844 1.8990

Report data Creative Commons License
This HTML file Creative Commons License