GENERAL INFO

Title: 000254963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156929
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: -633.782694307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1803 -0.6741 -0.7025 3.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4413 -99.1278 -81.4858 3.7657 -0.2214 3.5374

JOB |

Energies

Energy Value Units
SCF Done: -633.782711236 Eh
Zero-point correction 0.265307 Eh
Thermal correction to Energy 0.277722 Eh
Thermal correction to Enthalpy 0.278666 Eh
Thermal correction to Gibbs Free Energy 0.227033 Eh
Sum of electronic and zero-point Energies -633.517404 Eh
Sum of electronic and thermal Energies -633.504989 Eh
Sum of electronic and thermal Enthalpies -633.504045 Eh
Sum of electronic and thermal Free Energies -633.555678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1935 -0.6647 -0.6504 3.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5865 -99.0579 -81.5784 3.7014 -0.1790 3.7842

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