GENERAL INFO

Title: 000219574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O4
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: -992.760171090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5966 0.8326 3.5301 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8743 -104.4030 -133.2649 0.3938 7.3263 -2.3863

JOB |

Energies

Energy Value Units
SCF Done: -992.760217522 Eh
Zero-point correction 0.331511 Eh
Thermal correction to Energy 0.353876 Eh
Thermal correction to Enthalpy 0.354820 Eh
Thermal correction to Gibbs Free Energy 0.275172 Eh
Sum of electronic and zero-point Energies -992.428706 Eh
Sum of electronic and thermal Energies -992.406342 Eh
Sum of electronic and thermal Enthalpies -992.405398 Eh
Sum of electronic and thermal Free Energies -992.485045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4342 0.8466 -3.5958 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2918 -104.2469 -134.1764 -0.3369 6.4944 1.6866

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