GENERAL INFO

Title: 000276525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174669
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: -633.696558058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9193 -4.2911 3.0202 6.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7789 -90.9053 -84.7284 8.6646 -0.8067 6.9971

JOB |

Energies

Energy Value Units
SCF Done: -633.696576494 Eh
Zero-point correction 0.257327 Eh
Thermal correction to Energy 0.274391 Eh
Thermal correction to Enthalpy 0.275335 Eh
Thermal correction to Gibbs Free Energy 0.211876 Eh
Sum of electronic and zero-point Energies -633.439249 Eh
Sum of electronic and thermal Energies -633.422186 Eh
Sum of electronic and thermal Enthalpies -633.421241 Eh
Sum of electronic and thermal Free Energies -633.484701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7658 -4.5061 -3.5539 6.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3848 -94.0989 -86.7758 -5.5811 -0.2541 -8.3896

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