GENERAL INFO

Title: 000289717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO
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: -638.237612194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8222 -2.2538 2.7378 3.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6571 -92.7105 -97.1875 10.9075 -13.9663 1.4459

JOB |

Energies

Energy Value Units
SCF Done: -638.237595865 Eh
Zero-point correction 0.332892 Eh
Thermal correction to Energy 0.352163 Eh
Thermal correction to Enthalpy 0.353108 Eh
Thermal correction to Gibbs Free Energy 0.280924 Eh
Sum of electronic and zero-point Energies -637.904703 Eh
Sum of electronic and thermal Energies -637.885433 Eh
Sum of electronic and thermal Enthalpies -637.884488 Eh
Sum of electronic and thermal Free Energies -637.956672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8416 -0.4816 -3.5034 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1573 -92.7603 -97.2325 -1.9366 -16.9887 0.7764

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