GENERAL INFO

Title: 000225364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134690
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: -711.054418162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 3.6060 -2.5809 4.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0667 -104.5096 -88.6251 -1.1907 -3.5190 4.2686

JOB |

Energies

Energy Value Units
SCF Done: -711.054403523 Eh
Zero-point correction 0.293973 Eh
Thermal correction to Energy 0.311386 Eh
Thermal correction to Enthalpy 0.312330 Eh
Thermal correction to Gibbs Free Energy 0.249393 Eh
Sum of electronic and zero-point Energies -710.760431 Eh
Sum of electronic and thermal Energies -710.743017 Eh
Sum of electronic and thermal Enthalpies -710.742073 Eh
Sum of electronic and thermal Free Energies -710.805011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1641 4.2362 1.2653 4.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8399 -99.1437 -94.4793 2.3589 -3.2526 -9.0781

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