GENERAL INFO

Title: 000252434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO2
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: -713.412437706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9086 -1.5570 2.0646 3.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0397 -107.0259 -98.1099 0.0921 -0.4296 3.1726

JOB |

Energies

Energy Value Units
SCF Done: -713.412410001 Eh
Zero-point correction 0.340846 Eh
Thermal correction to Energy 0.358028 Eh
Thermal correction to Enthalpy 0.358972 Eh
Thermal correction to Gibbs Free Energy 0.293583 Eh
Sum of electronic and zero-point Energies -713.071564 Eh
Sum of electronic and thermal Energies -713.054382 Eh
Sum of electronic and thermal Enthalpies -713.053438 Eh
Sum of electronic and thermal Free Energies -713.118827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9893 1.5572 1.9873 3.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1673 -107.6525 -97.5514 0.9831 0.5717 -2.5766

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