GENERAL INFO

Title: 000232616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.627993765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 0.1718 1.3816 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4106 -82.0424 -86.3008 0.4854 2.4364 1.8845

JOB |

Energies

Energy Value Units
SCF Done: -596.627999042 Eh
Zero-point correction 0.266421 Eh
Thermal correction to Energy 0.279470 Eh
Thermal correction to Enthalpy 0.280414 Eh
Thermal correction to Gibbs Free Energy 0.226022 Eh
Sum of electronic and zero-point Energies -596.361578 Eh
Sum of electronic and thermal Energies -596.348529 Eh
Sum of electronic and thermal Enthalpies -596.347585 Eh
Sum of electronic and thermal Free Energies -596.401978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5289 -0.2344 -1.3735 2.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9588 -81.9307 -86.4512 -0.4830 -2.7282 1.7377

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