GENERAL INFO

Title: 000253458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N4O5
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: -1486.47198314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2367 -3.7293 -3.2845 5.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0873 -168.5106 -186.7203 -13.9438 -10.4176 -1.5085

JOB |

Energies

Energy Value Units
SCF Done: -1486.47187856 Eh
Zero-point correction 0.479505 Eh
Thermal correction to Energy 0.512153 Eh
Thermal correction to Enthalpy 0.513097 Eh
Thermal correction to Gibbs Free Energy 0.406357 Eh
Sum of electronic and zero-point Energies -1485.992374 Eh
Sum of electronic and thermal Energies -1485.959726 Eh
Sum of electronic and thermal Enthalpies -1485.958782 Eh
Sum of electronic and thermal Free Energies -1486.065522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7510 4.8647 1.9848 5.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2454 -173.5068 -184.3887 15.4697 5.6030 -6.7610

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