GENERAL INFO

Title: 000244262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O4
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: -1226.94077529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 -1.0014 -1.6975 2.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7853 -151.6965 -149.3664 12.0922 17.3004 7.8099

JOB |

Energies

Energy Value Units
SCF Done: -1226.94075605 Eh
Zero-point correction 0.474822 Eh
Thermal correction to Energy 0.504872 Eh
Thermal correction to Enthalpy 0.505816 Eh
Thermal correction to Gibbs Free Energy 0.408294 Eh
Sum of electronic and zero-point Energies -1226.465934 Eh
Sum of electronic and thermal Energies -1226.435884 Eh
Sum of electronic and thermal Enthalpies -1226.434940 Eh
Sum of electronic and thermal Free Energies -1226.532462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3441 1.8889 -0.5689 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3786 -143.6402 -157.8289 20.9057 -4.5055 -2.6576

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