GENERAL INFO

Title: 000220456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133424
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: -596.657469627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5164 3.6593 1.4677 3.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5537 -82.0756 -88.0840 -3.9049 -2.8094 -3.2616

JOB |

Energies

Energy Value Units
SCF Done: -596.657434305 Eh
Zero-point correction 0.263376 Eh
Thermal correction to Energy 0.278031 Eh
Thermal correction to Enthalpy 0.278975 Eh
Thermal correction to Gibbs Free Energy 0.221087 Eh
Sum of electronic and zero-point Energies -596.394058 Eh
Sum of electronic and thermal Energies -596.379404 Eh
Sum of electronic and thermal Enthalpies -596.378459 Eh
Sum of electronic and thermal Free Energies -596.436347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6660 3.5086 1.7487 3.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3256 -81.6131 -89.1053 -3.0065 -2.2953 -3.1643

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