GENERAL INFO

Title: 000299092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188352
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: -992.615535938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1697 -0.2112 -0.9914 6.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8370 -124.2726 -126.5928 9.9037 7.9732 -4.1586

JOB |

Energies

Energy Value Units
SCF Done: -992.615548005 Eh
Zero-point correction 0.330173 Eh
Thermal correction to Energy 0.351218 Eh
Thermal correction to Enthalpy 0.352162 Eh
Thermal correction to Gibbs Free Energy 0.277296 Eh
Sum of electronic and zero-point Energies -992.285375 Eh
Sum of electronic and thermal Energies -992.264330 Eh
Sum of electronic and thermal Enthalpies -992.263386 Eh
Sum of electronic and thermal Free Energies -992.338252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1762 0.1236 -0.9654 6.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5444 -121.2087 -129.2915 4.8251 -10.9381 1.7772

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