GENERAL INFO

Title: 000221298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.263425183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2975 2.7043 0.6847 3.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1332 -109.1103 -99.5450 -10.6198 -9.2019 -1.3792

JOB |

Energies

Energy Value Units
SCF Done: -824.263401528 Eh
Zero-point correction 0.304653 Eh
Thermal correction to Energy 0.323826 Eh
Thermal correction to Enthalpy 0.324770 Eh
Thermal correction to Gibbs Free Energy 0.252899 Eh
Sum of electronic and zero-point Energies -823.958748 Eh
Sum of electronic and thermal Energies -823.939576 Eh
Sum of electronic and thermal Enthalpies -823.938631 Eh
Sum of electronic and thermal Free Energies -824.010502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5632 -2.8838 -0.9117 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3391 -113.4354 -101.1089 8.8033 9.4460 -4.8136

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