GENERAL INFO

Title: 000264357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O5
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: -1429.93513571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9783 9.0652 -3.5106 9.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8777 -187.3417 -184.6776 -19.2645 -27.8183 -4.1095

JOB |

Energies

Energy Value Units
SCF Done: -1429.93528608 Eh
Zero-point correction 0.440384 Eh
Thermal correction to Energy 0.472032 Eh
Thermal correction to Enthalpy 0.472977 Eh
Thermal correction to Gibbs Free Energy 0.376378 Eh
Sum of electronic and zero-point Energies -1429.494902 Eh
Sum of electronic and thermal Energies -1429.463254 Eh
Sum of electronic and thermal Enthalpies -1429.462310 Eh
Sum of electronic and thermal Free Energies -1429.558908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9429 -9.1158 2.9291 9.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7974 -182.7527 -188.9152 17.6183 28.7030 -3.4569

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