GENERAL INFO

Title: 000270450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172962
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: -711.080575524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6007 -1.8724 -0.4620 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8308 -94.1861 -99.8558 4.2291 -0.1943 1.4142

JOB |

Energies

Energy Value Units
SCF Done: -711.080591590 Eh
Zero-point correction 0.295109 Eh
Thermal correction to Energy 0.312235 Eh
Thermal correction to Enthalpy 0.313179 Eh
Thermal correction to Gibbs Free Energy 0.249526 Eh
Sum of electronic and zero-point Energies -710.785483 Eh
Sum of electronic and thermal Energies -710.768356 Eh
Sum of electronic and thermal Enthalpies -710.767412 Eh
Sum of electronic and thermal Free Energies -710.831065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5775 1.8957 -0.4469 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4409 -94.1390 -99.8694 4.4864 0.1254 -1.4049

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