GENERAL INFO

Title: 000280267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176736
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: -711.085693614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3496 1.2847 1.7398 2.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9928 -89.5891 -101.0659 0.3582 2.3158 -0.6766

JOB |

Energies

Energy Value Units
SCF Done: -711.085724150 Eh
Zero-point correction 0.293746 Eh
Thermal correction to Energy 0.311938 Eh
Thermal correction to Enthalpy 0.312883 Eh
Thermal correction to Gibbs Free Energy 0.247348 Eh
Sum of electronic and zero-point Energies -710.791978 Eh
Sum of electronic and thermal Energies -710.773786 Eh
Sum of electronic and thermal Enthalpies -710.772842 Eh
Sum of electronic and thermal Free Energies -710.838376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3085 -1.4872 -1.5791 2.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0420 -89.6813 -100.9590 -0.9239 -1.6450 -1.7975

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