GENERAL INFO

Title: 000245719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.831103830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0779 -2.5915 3.0248 4.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3253 -87.2294 -95.0736 -5.0537 3.1033 3.0540

JOB |

Energies

Energy Value Units
SCF Done: -635.831109957 Eh
Zero-point correction 0.294984 Eh
Thermal correction to Energy 0.308805 Eh
Thermal correction to Enthalpy 0.309749 Eh
Thermal correction to Gibbs Free Energy 0.253256 Eh
Sum of electronic and zero-point Energies -635.536126 Eh
Sum of electronic and thermal Energies -635.522305 Eh
Sum of electronic and thermal Enthalpies -635.521361 Eh
Sum of electronic and thermal Free Energies -635.577854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0680 1.8914 -3.5081 4.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6757 -86.4581 -95.9972 3.9301 -3.5795 1.2643

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