GENERAL INFO

Title: 000277984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N5O4
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: -1465.43465324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8606 -0.2420 2.7626 5.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3600 -169.0731 -169.1603 9.6762 13.4179 2.9115

JOB |

Energies

Energy Value Units
SCF Done: -1465.43462007 Eh
Zero-point correction 0.470703 Eh
Thermal correction to Energy 0.503146 Eh
Thermal correction to Enthalpy 0.504090 Eh
Thermal correction to Gibbs Free Energy 0.401168 Eh
Sum of electronic and zero-point Energies -1464.963917 Eh
Sum of electronic and thermal Energies -1464.931474 Eh
Sum of electronic and thermal Enthalpies -1464.930530 Eh
Sum of electronic and thermal Free Energies -1465.033452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8956 0.5531 2.6553 5.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8908 -169.9917 -169.3652 9.2884 -14.3048 -2.5387

Report data Creative Commons License
This HTML file Creative Commons License