GENERAL INFO

Title: 000279337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O6
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: -1237.58192099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7408 1.2684 -0.4925 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0037 -133.3466 -159.6060 -26.7402 -2.4328 -0.1591

JOB |

Energies

Energy Value Units
SCF Done: -1237.58186920 Eh
Zero-point correction 0.385057 Eh
Thermal correction to Energy 0.410923 Eh
Thermal correction to Enthalpy 0.411867 Eh
Thermal correction to Gibbs Free Energy 0.327477 Eh
Sum of electronic and zero-point Energies -1237.196812 Eh
Sum of electronic and thermal Energies -1237.170946 Eh
Sum of electronic and thermal Enthalpies -1237.170002 Eh
Sum of electronic and thermal Free Energies -1237.254393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1308 -1.3607 -0.7298 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5091 -164.7396 -156.0452 -6.5033 -11.6339 3.2495

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