GENERAL INFO

Title: 000258575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160908
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: -596.625708840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7902 0.0879 1.4281 1.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2785 -82.1330 -87.7271 1.8667 0.6094 -1.0154

JOB |

Energies

Energy Value Units
SCF Done: -596.625680686 Eh
Zero-point correction 0.264145 Eh
Thermal correction to Energy 0.278221 Eh
Thermal correction to Enthalpy 0.279166 Eh
Thermal correction to Gibbs Free Energy 0.221764 Eh
Sum of electronic and zero-point Energies -596.361535 Eh
Sum of electronic and thermal Energies -596.347459 Eh
Sum of electronic and thermal Enthalpies -596.346515 Eh
Sum of electronic and thermal Free Energies -596.403916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6977 -0.9474 1.1341 1.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2510 -85.8496 -83.9981 1.1853 -0.7909 2.6358

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