GENERAL INFO

Title: 000221404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132877
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: -596.656648583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8764 -3.3225 -1.1469 3.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5946 -98.7991 -77.4944 -2.0362 -3.2526 -2.8033

JOB |

Energies

Energy Value Units
SCF Done: -596.656669314 Eh
Zero-point correction 0.263902 Eh
Thermal correction to Energy 0.278333 Eh
Thermal correction to Enthalpy 0.279277 Eh
Thermal correction to Gibbs Free Energy 0.220645 Eh
Sum of electronic and zero-point Energies -596.392767 Eh
Sum of electronic and thermal Energies -596.378336 Eh
Sum of electronic and thermal Enthalpies -596.377392 Eh
Sum of electronic and thermal Free Energies -596.436024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6805 -3.3653 1.3143 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9988 -98.6801 -77.8257 0.3791 -2.8461 4.2642

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