GENERAL INFO

Title: 000231475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO
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: -558.579900690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1827 0.9280 -0.4524 1.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9215 -74.0776 -81.2407 4.2547 -0.2891 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -558.579904536 Eh
Zero-point correction 0.255142 Eh
Thermal correction to Energy 0.269148 Eh
Thermal correction to Enthalpy 0.270092 Eh
Thermal correction to Gibbs Free Energy 0.214895 Eh
Sum of electronic and zero-point Energies -558.324762 Eh
Sum of electronic and thermal Energies -558.310757 Eh
Sum of electronic and thermal Enthalpies -558.309812 Eh
Sum of electronic and thermal Free Energies -558.365010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2258 -0.8293 0.5224 1.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3134 -74.6590 -81.2509 -3.8809 0.7182 -0.3438

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