GENERAL INFO

Title: 000093679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4
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: -860.148921712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3583 2.7886 -1.3576 3.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2090 -103.5359 -102.6741 -3.2916 1.5869 -3.6219

JOB |

Energies

Energy Value Units
SCF Done: -860.148846973 Eh
Zero-point correction 0.280353 Eh
Thermal correction to Energy 0.299468 Eh
Thermal correction to Enthalpy 0.300413 Eh
Thermal correction to Gibbs Free Energy 0.228906 Eh
Sum of electronic and zero-point Energies -859.868494 Eh
Sum of electronic and thermal Energies -859.849378 Eh
Sum of electronic and thermal Enthalpies -859.848434 Eh
Sum of electronic and thermal Free Energies -859.919941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8832 1.5078 0.9375 3.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5232 -97.0263 -104.2652 2.7183 -0.7866 3.0658

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