GENERAL INFO

Title: 000217452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -712.348101372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2148 -5.0890 -0.9511 5.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3086 -68.2077 -89.4946 5.0608 4.3162 1.3269

JOB |

Energies

Energy Value Units
SCF Done: -712.348094018 Eh
Zero-point correction 0.317945 Eh
Thermal correction to Energy 0.334374 Eh
Thermal correction to Enthalpy 0.335318 Eh
Thermal correction to Gibbs Free Energy 0.271755 Eh
Sum of electronic and zero-point Energies -712.030149 Eh
Sum of electronic and thermal Energies -712.013720 Eh
Sum of electronic and thermal Enthalpies -712.012776 Eh
Sum of electronic and thermal Free Energies -712.076339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3000 4.6366 0.6799 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0924 -69.0856 -89.7608 -5.0822 -3.6724 0.3120

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