GENERAL INFO

Title: 000274632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169716
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: -482.485534596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4433 -2.1623 -2.9960 3.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0803 -72.7317 -69.6196 3.5464 0.0662 -1.8558

JOB |

Energies

Energy Value Units
SCF Done: -482.485493941 Eh
Zero-point correction 0.244871 Eh
Thermal correction to Energy 0.257874 Eh
Thermal correction to Enthalpy 0.258818 Eh
Thermal correction to Gibbs Free Energy 0.204386 Eh
Sum of electronic and zero-point Energies -482.240623 Eh
Sum of electronic and thermal Energies -482.227620 Eh
Sum of electronic and thermal Enthalpies -482.226676 Eh
Sum of electronic and thermal Free Energies -482.281108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4918 2.4662 -2.7427 3.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1612 -73.5487 -69.2374 3.8106 0.0230 1.7045

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