GENERAL INFO

Title: 000259060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.406759425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3748 1.5047 -1.4943 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0504 -96.5737 -94.0030 2.3596 -3.5741 3.1071

JOB |

Energies

Energy Value Units
SCF Done: -675.406840827 Eh
Zero-point correction 0.336756 Eh
Thermal correction to Energy 0.353948 Eh
Thermal correction to Enthalpy 0.354892 Eh
Thermal correction to Gibbs Free Energy 0.290557 Eh
Sum of electronic and zero-point Energies -675.070084 Eh
Sum of electronic and thermal Energies -675.052893 Eh
Sum of electronic and thermal Enthalpies -675.051949 Eh
Sum of electronic and thermal Free Energies -675.116284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4934 1.3920 1.4896 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3098 -96.2362 -94.2118 -3.3981 -3.7596 -2.9478

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