GENERAL INFO

Title: 000251887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2
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: -633.717765579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4612 1.9622 0.8481 2.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2859 -83.5068 -85.7046 -7.3606 0.3412 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -633.717809382 Eh
Zero-point correction 0.263386 Eh
Thermal correction to Energy 0.277292 Eh
Thermal correction to Enthalpy 0.278236 Eh
Thermal correction to Gibbs Free Energy 0.221715 Eh
Sum of electronic and zero-point Energies -633.454423 Eh
Sum of electronic and thermal Energies -633.440517 Eh
Sum of electronic and thermal Enthalpies -633.439573 Eh
Sum of electronic and thermal Free Energies -633.496094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5154 -1.8625 0.9683 2.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3220 -83.9780 -85.8540 -7.6029 0.8779 -0.1009

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