GENERAL INFO

Title: 000048590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 3
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: -879.562289575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7491 -0.8671 -0.4834 2.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7657 -112.8967 -120.3412 -6.8198 2.8120 -1.2831

JOB |

Energies

Energy Value Units
SCF Done: -879.562309732 Eh
Zero-point correction 0.318686 Eh
Thermal correction to Energy 0.339950 Eh
Thermal correction to Enthalpy 0.340894 Eh
Thermal correction to Gibbs Free Energy 0.266133 Eh
Sum of electronic and zero-point Energies -879.243624 Eh
Sum of electronic and thermal Energies -879.222360 Eh
Sum of electronic and thermal Enthalpies -879.221416 Eh
Sum of electronic and thermal Free Energies -879.296177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5049 1.2597 0.4413 2.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8142 -116.3386 -120.3233 6.2221 -3.1747 -0.8477

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