GENERAL INFO

Title: 000276943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.457852613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5104 -1.2486 -1.2913 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9455 -65.8119 -69.7515 0.4708 8.0764 -1.5014

JOB |

Energies

Energy Value Units
SCF Done: -482.457819574 Eh
Zero-point correction 0.247759 Eh
Thermal correction to Energy 0.259820 Eh
Thermal correction to Enthalpy 0.260765 Eh
Thermal correction to Gibbs Free Energy 0.208394 Eh
Sum of electronic and zero-point Energies -482.210060 Eh
Sum of electronic and thermal Energies -482.197999 Eh
Sum of electronic and thermal Enthalpies -482.197055 Eh
Sum of electronic and thermal Free Energies -482.249426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5977 -1.2765 -0.9892 3.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2354 -66.1377 -68.5469 1.0252 7.2934 -1.5084

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