GENERAL INFO

Title: 000236384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.044869067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9524 -1.2000 -0.4470 1.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5126 -97.8004 -95.7969 6.7073 -3.6091 -0.3639

JOB |

Energies

Energy Value Units
SCF Done: -711.044847109 Eh
Zero-point correction 0.295161 Eh
Thermal correction to Energy 0.312510 Eh
Thermal correction to Enthalpy 0.313454 Eh
Thermal correction to Gibbs Free Energy 0.246269 Eh
Sum of electronic and zero-point Energies -710.749686 Eh
Sum of electronic and thermal Energies -710.732337 Eh
Sum of electronic and thermal Enthalpies -710.731393 Eh
Sum of electronic and thermal Free Energies -710.798578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9734 1.1799 -0.4551 1.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4647 -98.1601 -95.9349 5.9570 3.4497 0.0868

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