GENERAL INFO

Title: 000297846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O5
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: -1377.15713462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7919 1.6602 -0.2070 5.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4116 -171.8700 -178.7117 0.1827 6.6741 -1.3477

JOB |

Energies

Energy Value Units
SCF Done: -1377.15717308 Eh
Zero-point correction 0.471678 Eh
Thermal correction to Energy 0.502027 Eh
Thermal correction to Enthalpy 0.502972 Eh
Thermal correction to Gibbs Free Energy 0.402916 Eh
Sum of electronic and zero-point Energies -1376.685496 Eh
Sum of electronic and thermal Energies -1376.655146 Eh
Sum of electronic and thermal Enthalpies -1376.654201 Eh
Sum of electronic and thermal Free Energies -1376.754258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0252 -0.6398 0.3119 5.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2513 -173.1348 -176.0436 1.0996 -7.7871 -4.4631

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