GENERAL INFO

Title: 000224407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131064
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: -675.385491821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3795 0.1804 -1.2196 1.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0811 -90.1129 -93.8904 -2.2756 6.2715 -5.5745

JOB |

Energies

Energy Value Units
SCF Done: -675.385461800 Eh
Zero-point correction 0.335951 Eh
Thermal correction to Energy 0.353141 Eh
Thermal correction to Enthalpy 0.354085 Eh
Thermal correction to Gibbs Free Energy 0.288188 Eh
Sum of electronic and zero-point Energies -675.049511 Eh
Sum of electronic and thermal Energies -675.032321 Eh
Sum of electronic and thermal Enthalpies -675.031376 Eh
Sum of electronic and thermal Free Energies -675.097274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4279 -0.8886 -0.7702 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4162 -85.7741 -97.5973 -5.2523 -3.1669 -0.5441

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