GENERAL INFO

Title: 000036984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -786.206226461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8148 2.8575 1.3260 3.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1379 -108.6437 -102.5780 9.5804 4.0035 0.9139

JOB |

Energies

Energy Value Units
SCF Done: -786.206147331 Eh
Zero-point correction 0.299246 Eh
Thermal correction to Energy 0.317871 Eh
Thermal correction to Enthalpy 0.318815 Eh
Thermal correction to Gibbs Free Energy 0.249493 Eh
Sum of electronic and zero-point Energies -785.906902 Eh
Sum of electronic and thermal Energies -785.888277 Eh
Sum of electronic and thermal Enthalpies -785.887332 Eh
Sum of electronic and thermal Free Energies -785.956655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6476 3.0401 -1.1232 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4679 -106.9839 -101.8420 -10.6216 5.7525 -3.2692

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