GENERAL INFO

Title: 000213162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O4
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: -993.976822323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 -0.0407 0.7336 2.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7819 -118.0132 -124.2657 -0.6529 -6.9117 5.3445

JOB |

Energies

Energy Value Units
SCF Done: -993.976747632 Eh
Zero-point correction 0.355406 Eh
Thermal correction to Energy 0.377740 Eh
Thermal correction to Enthalpy 0.378684 Eh
Thermal correction to Gibbs Free Energy 0.302148 Eh
Sum of electronic and zero-point Energies -993.621342 Eh
Sum of electronic and thermal Energies -993.599008 Eh
Sum of electronic and thermal Enthalpies -993.598064 Eh
Sum of electronic and thermal Free Energies -993.674600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3150 -0.0171 0.7937 2.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9972 -115.5201 -126.7204 -2.3041 5.7109 -3.3958

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