GENERAL INFO

Title: 000231563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.723756784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2054 -2.9713 -2.6616 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7200 -96.6127 -87.4572 -5.5658 0.6964 -5.1872

JOB |

Energies

Energy Value Units
SCF Done: -634.723758974 Eh
Zero-point correction 0.272329 Eh
Thermal correction to Energy 0.286021 Eh
Thermal correction to Enthalpy 0.286965 Eh
Thermal correction to Gibbs Free Energy 0.231429 Eh
Sum of electronic and zero-point Energies -634.451430 Eh
Sum of electronic and thermal Energies -634.437738 Eh
Sum of electronic and thermal Enthalpies -634.436794 Eh
Sum of electronic and thermal Free Energies -634.492330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2898 -3.9125 -0.6286 4.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0378 -98.7927 -85.5060 -5.2703 3.3466 2.3263

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