GENERAL INFO

Title: 000224408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131063
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: -675.389411464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4571 0.3026 -1.2756 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4284 -85.5871 -97.7345 -1.1785 4.0191 1.9881

JOB |

Energies

Energy Value Units
SCF Done: -675.389479452 Eh
Zero-point correction 0.336003 Eh
Thermal correction to Energy 0.353008 Eh
Thermal correction to Enthalpy 0.353952 Eh
Thermal correction to Gibbs Free Energy 0.287579 Eh
Sum of electronic and zero-point Energies -675.053476 Eh
Sum of electronic and thermal Energies -675.036472 Eh
Sum of electronic and thermal Enthalpies -675.035528 Eh
Sum of electronic and thermal Free Energies -675.101900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5513 0.1884 -1.1837 1.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7856 -85.5844 -97.1116 0.2401 3.9123 1.8580

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