GENERAL INFO

Title: 000276993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174339
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: -563.364071787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3425 -0.9916 0.7813 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8028 -84.5557 -79.5350 -1.5536 4.2737 0.3750

JOB |

Energies

Energy Value Units
SCF Done: -563.364089863 Eh
Zero-point correction 0.343730 Eh
Thermal correction to Energy 0.361690 Eh
Thermal correction to Enthalpy 0.362635 Eh
Thermal correction to Gibbs Free Energy 0.296924 Eh
Sum of electronic and zero-point Energies -563.020359 Eh
Sum of electronic and thermal Energies -563.002399 Eh
Sum of electronic and thermal Enthalpies -563.001455 Eh
Sum of electronic and thermal Free Energies -563.067166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3218 1.0634 -0.7194 1.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7260 -84.6257 -79.4988 2.0479 -4.1979 0.0837

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