GENERAL INFO

Title: 000243905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147346
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: -713.445092583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6562 -0.3701 1.4222 1.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2946 -97.5049 -101.4914 1.1798 -0.3427 6.7907

JOB |

Energies

Energy Value Units
SCF Done: -713.444953012 Eh
Zero-point correction 0.344499 Eh
Thermal correction to Energy 0.360725 Eh
Thermal correction to Enthalpy 0.361669 Eh
Thermal correction to Gibbs Free Energy 0.300277 Eh
Sum of electronic and zero-point Energies -713.100454 Eh
Sum of electronic and thermal Energies -713.084228 Eh
Sum of electronic and thermal Enthalpies -713.083284 Eh
Sum of electronic and thermal Free Energies -713.144676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6964 -0.3367 -1.4118 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5101 -97.5279 -101.1314 -1.3818 -0.9388 -6.7302

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