GENERAL INFO

Title: 000254467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O5
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: -1262.98959870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 1.2597 -2.7839 3.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5433 -147.6777 -160.6383 -16.0126 3.3537 3.3813

JOB |

Energies

Energy Value Units
SCF Done: -1262.98951108 Eh
Zero-point correction 0.454301 Eh
Thermal correction to Energy 0.482111 Eh
Thermal correction to Enthalpy 0.483055 Eh
Thermal correction to Gibbs Free Energy 0.391857 Eh
Sum of electronic and zero-point Energies -1262.535210 Eh
Sum of electronic and thermal Energies -1262.507401 Eh
Sum of electronic and thermal Enthalpies -1262.506456 Eh
Sum of electronic and thermal Free Energies -1262.597654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6548 -1.4165 -2.7268 3.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2648 -155.6775 -161.3450 -12.3038 -4.7064 -3.4336

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