GENERAL INFO

Title: 000264078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.513275094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1810 0.2043 -0.9399 2.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7385 -108.4043 -114.2382 24.4504 -1.3863 0.6004

JOB |

Energies

Energy Value Units
SCF Done: -879.513250636 Eh
Zero-point correction 0.323123 Eh
Thermal correction to Energy 0.342608 Eh
Thermal correction to Enthalpy 0.343552 Eh
Thermal correction to Gibbs Free Energy 0.272570 Eh
Sum of electronic and zero-point Energies -879.190127 Eh
Sum of electronic and thermal Energies -879.170643 Eh
Sum of electronic and thermal Enthalpies -879.169698 Eh
Sum of electronic and thermal Free Energies -879.240681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1773 0.1734 -0.9541 2.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3653 -110.2013 -114.1173 25.1064 -4.1152 0.1351

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