GENERAL INFO

Title: 000296030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -563.340702377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0400 -1.0802 -2.1477 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0961 -83.3266 -87.1745 6.8284 8.3544 -0.6395

JOB |

Energies

Energy Value Units
SCF Done: -563.340675060 Eh
Zero-point correction 0.345195 Eh
Thermal correction to Energy 0.363077 Eh
Thermal correction to Enthalpy 0.364021 Eh
Thermal correction to Gibbs Free Energy 0.297390 Eh
Sum of electronic and zero-point Energies -562.995480 Eh
Sum of electronic and thermal Energies -562.977598 Eh
Sum of electronic and thermal Enthalpies -562.976654 Eh
Sum of electronic and thermal Free Energies -563.043285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 -1.0198 2.1771 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0345 -83.7860 -86.8886 -6.4087 8.7039 0.7397

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