GENERAL INFO

Title: 000234681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.665504770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 0.8863 3.9327 4.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4395 -108.7770 -116.6848 -0.9234 -0.5228 -4.3015

JOB |

Energies

Energy Value Units
SCF Done: -753.665445196 Eh
Zero-point correction 0.373867 Eh
Thermal correction to Energy 0.394392 Eh
Thermal correction to Enthalpy 0.395336 Eh
Thermal correction to Gibbs Free Energy 0.323074 Eh
Sum of electronic and zero-point Energies -753.291578 Eh
Sum of electronic and thermal Energies -753.271054 Eh
Sum of electronic and thermal Enthalpies -753.270109 Eh
Sum of electronic and thermal Free Energies -753.342371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 0.8688 -3.9419 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3808 -108.7517 -117.4268 -0.2090 0.3830 4.2594

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