GENERAL INFO

Title: 000270766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172510
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: -711.067625594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2635 0.7687 2.1401 2.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7435 -88.5348 -101.2991 -3.8726 3.1721 -0.9683

JOB |

Energies

Energy Value Units
SCF Done: -711.067662375 Eh
Zero-point correction 0.295448 Eh
Thermal correction to Energy 0.312665 Eh
Thermal correction to Enthalpy 0.313609 Eh
Thermal correction to Gibbs Free Energy 0.249460 Eh
Sum of electronic and zero-point Energies -710.772214 Eh
Sum of electronic and thermal Energies -710.754997 Eh
Sum of electronic and thermal Enthalpies -710.754053 Eh
Sum of electronic and thermal Free Energies -710.818202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3011 0.5855 2.1922 2.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0724 -89.1453 -101.5765 -3.9275 1.7994 0.3885

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