GENERAL INFO

Title: 000276995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174352
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: -563.354749955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4526 -0.1420 -0.0568 1.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9400 -88.4373 -81.9586 3.1262 3.5090 3.2611

JOB |

Energies

Energy Value Units
SCF Done: -563.354800183 Eh
Zero-point correction 0.345491 Eh
Thermal correction to Energy 0.363229 Eh
Thermal correction to Enthalpy 0.364173 Eh
Thermal correction to Gibbs Free Energy 0.298884 Eh
Sum of electronic and zero-point Energies -563.009309 Eh
Sum of electronic and thermal Energies -562.991571 Eh
Sum of electronic and thermal Enthalpies -562.990627 Eh
Sum of electronic and thermal Free Energies -563.055916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4280 -0.3053 -0.0207 1.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9402 -89.1779 -82.0351 -1.1696 -4.0829 -1.9109

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