GENERAL INFO

Title: 000221213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129824
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: -596.628361649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2549 -2.2019 -1.3595 4.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8485 -84.2154 -87.0839 -2.0279 -3.9949 -5.1350

JOB |

Energies

Energy Value Units
SCF Done: -596.628291029 Eh
Zero-point correction 0.266256 Eh
Thermal correction to Energy 0.279350 Eh
Thermal correction to Enthalpy 0.280294 Eh
Thermal correction to Gibbs Free Energy 0.224483 Eh
Sum of electronic and zero-point Energies -596.362035 Eh
Sum of electronic and thermal Energies -596.348941 Eh
Sum of electronic and thermal Enthalpies -596.347997 Eh
Sum of electronic and thermal Free Energies -596.403808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1240 -2.4792 1.1758 4.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4296 -85.8219 -85.9042 2.3033 -3.1685 5.5525

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