GENERAL INFO

Title: 000254471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O5
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: -1105.98875541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4941 -0.1072 -4.4153 5.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7412 -128.0680 -134.7874 4.0502 9.2703 -6.3609

JOB |

Energies

Energy Value Units
SCF Done: -1105.98863103 Eh
Zero-point correction 0.343891 Eh
Thermal correction to Energy 0.366554 Eh
Thermal correction to Enthalpy 0.367498 Eh
Thermal correction to Gibbs Free Energy 0.284799 Eh
Sum of electronic and zero-point Energies -1105.644740 Eh
Sum of electronic and thermal Energies -1105.622077 Eh
Sum of electronic and thermal Enthalpies -1105.621133 Eh
Sum of electronic and thermal Free Energies -1105.703832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5302 -0.6928 -4.3325 5.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8629 -128.5339 -132.4792 -1.2003 -9.6554 3.0793

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