GENERAL INFO

Title: 000222734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO
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: -678.694292337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4496 -0.0971 0.7904 0.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8101 -103.2866 -99.8805 -3.1598 0.2976 -0.2699

JOB |

Energies

Energy Value Units
SCF Done: -678.694190828 Eh
Zero-point correction 0.385784 Eh
Thermal correction to Energy 0.403326 Eh
Thermal correction to Enthalpy 0.404271 Eh
Thermal correction to Gibbs Free Energy 0.341305 Eh
Sum of electronic and zero-point Energies -678.308407 Eh
Sum of electronic and thermal Energies -678.290864 Eh
Sum of electronic and thermal Enthalpies -678.289920 Eh
Sum of electronic and thermal Free Energies -678.352885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4756 0.1984 -0.7556 0.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4041 -103.5601 -100.1215 2.3807 0.3317 -0.8845

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