GENERAL INFO

Title: 000278764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175770
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: -633.743513645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3674 1.6494 -0.3069 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3942 -86.4454 -82.8616 -4.0051 2.5573 1.0119

JOB |

Energies

Energy Value Units
SCF Done: -633.743463801 Eh
Zero-point correction 0.265108 Eh
Thermal correction to Energy 0.277868 Eh
Thermal correction to Enthalpy 0.278812 Eh
Thermal correction to Gibbs Free Energy 0.224985 Eh
Sum of electronic and zero-point Energies -633.478356 Eh
Sum of electronic and thermal Energies -633.465596 Eh
Sum of electronic and thermal Enthalpies -633.464652 Eh
Sum of electronic and thermal Free Energies -633.518479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3457 1.6453 0.4077 2.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0244 -86.6676 -82.8772 3.5372 2.7956 -1.1665

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