GENERAL INFO

Title: 000027646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 4 O 5
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: -1333.02521672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3682 2.8535 1.9691 3.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8454 -176.0044 -158.9288 -6.1348 0.4938 15.1880

JOB |

Energies

Energy Value Units
SCF Done: -1333.02514967 Eh
Zero-point correction 0.435633 Eh
Thermal correction to Energy 0.464415 Eh
Thermal correction to Enthalpy 0.465359 Eh
Thermal correction to Gibbs Free Energy 0.375394 Eh
Sum of electronic and zero-point Energies -1332.589517 Eh
Sum of electronic and thermal Energies -1332.560735 Eh
Sum of electronic and thermal Enthalpies -1332.559790 Eh
Sum of electronic and thermal Free Energies -1332.649755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4626 2.7324 -2.1154 3.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6646 -176.8534 -157.5274 8.6535 0.8564 -14.0465

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