GENERAL INFO

Title: 000206762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO2
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: -790.701585550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8717 0.1142 1.9968 4.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7376 -111.6715 -111.5160 -1.5152 8.5725 -0.9125

JOB |

Energies

Energy Value Units
SCF Done: -790.701602490 Eh
Zero-point correction 0.376066 Eh
Thermal correction to Energy 0.394838 Eh
Thermal correction to Enthalpy 0.395782 Eh
Thermal correction to Gibbs Free Energy 0.328176 Eh
Sum of electronic and zero-point Energies -790.325536 Eh
Sum of electronic and thermal Energies -790.306765 Eh
Sum of electronic and thermal Enthalpies -790.305820 Eh
Sum of electronic and thermal Free Energies -790.373427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8527 -2.0249 -0.2106 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6834 -112.1563 -110.6058 -7.8106 -1.9367 1.6102

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