GENERAL INFO

Title: 000289910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO
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: -639.442538019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1436 -0.0277 0.9144 2.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2679 -89.9554 -95.6752 -1.3109 -0.9464 0.8173

JOB |

Energies

Energy Value Units
SCF Done: -639.442553697 Eh
Zero-point correction 0.357851 Eh
Thermal correction to Energy 0.374805 Eh
Thermal correction to Enthalpy 0.375750 Eh
Thermal correction to Gibbs Free Energy 0.315056 Eh
Sum of electronic and zero-point Energies -639.084702 Eh
Sum of electronic and thermal Energies -639.067748 Eh
Sum of electronic and thermal Enthalpies -639.066804 Eh
Sum of electronic and thermal Free Energies -639.127498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1427 -0.0431 0.9158 2.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1261 -89.9869 -95.8137 -1.4897 1.0383 -0.6672

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