GENERAL INFO

Title: 000258258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O3
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: -1280.83727683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5142 -0.5527 3.8621 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6599 -140.3470 -188.5878 -0.8238 -11.6603 -10.3762

JOB |

Energies

Energy Value Units
SCF Done: -1280.83729054 Eh
Zero-point correction 0.456304 Eh
Thermal correction to Energy 0.484627 Eh
Thermal correction to Enthalpy 0.485572 Eh
Thermal correction to Gibbs Free Energy 0.393872 Eh
Sum of electronic and zero-point Energies -1280.380986 Eh
Sum of electronic and thermal Energies -1280.352663 Eh
Sum of electronic and thermal Enthalpies -1280.351719 Eh
Sum of electronic and thermal Free Energies -1280.443419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 -0.1990 -3.8713 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4688 -142.4071 -186.8859 1.1215 -11.4423 13.9619

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