GENERAL INFO

Title: 000222521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25NO
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: -563.341803710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5094 1.7962 -0.4318 1.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6800 -97.0005 -86.1794 0.3639 -0.0546 -3.4555

JOB |

Energies

Energy Value Units
SCF Done: -563.341740449 Eh
Zero-point correction 0.344492 Eh
Thermal correction to Energy 0.362519 Eh
Thermal correction to Enthalpy 0.363463 Eh
Thermal correction to Gibbs Free Energy 0.296742 Eh
Sum of electronic and zero-point Energies -562.997249 Eh
Sum of electronic and thermal Energies -562.979222 Eh
Sum of electronic and thermal Enthalpies -562.978277 Eh
Sum of electronic and thermal Free Energies -563.044998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4932 -1.7597 -0.5748 1.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6993 -97.3284 -85.7406 0.5815 -0.0045 2.4671

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