GENERAL INFO

Title: 000231965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139551
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: -596.623843820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9520 0.6411 1.1192 2.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3283 -80.0738 -86.5378 0.7447 0.9768 -2.3694

JOB |

Energies

Energy Value Units
SCF Done: -596.623776926 Eh
Zero-point correction 0.266025 Eh
Thermal correction to Energy 0.279129 Eh
Thermal correction to Enthalpy 0.280073 Eh
Thermal correction to Gibbs Free Energy 0.226754 Eh
Sum of electronic and zero-point Energies -596.357752 Eh
Sum of electronic and thermal Energies -596.344648 Eh
Sum of electronic and thermal Enthalpies -596.343704 Eh
Sum of electronic and thermal Free Energies -596.397023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9650 -0.7106 1.0524 2.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7304 -80.2733 -86.3029 0.7966 -1.1915 2.6514

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