GENERAL INFO

Title: 000260252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159648
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: -675.406679053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3501 -2.0276 0.7163 2.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5365 -97.2838 -92.0832 -1.2967 2.9394 1.2407

JOB |

Energies

Energy Value Units
SCF Done: -675.406634356 Eh
Zero-point correction 0.336760 Eh
Thermal correction to Energy 0.353969 Eh
Thermal correction to Enthalpy 0.354913 Eh
Thermal correction to Gibbs Free Energy 0.290250 Eh
Sum of electronic and zero-point Energies -675.069874 Eh
Sum of electronic and thermal Energies -675.052666 Eh
Sum of electronic and thermal Enthalpies -675.051722 Eh
Sum of electronic and thermal Free Energies -675.116384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4098 1.8079 1.0917 2.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3723 -96.7854 -92.9207 -1.0161 -3.3093 -2.2972

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