GENERAL INFO

Title: 000230172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO
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: -601.453861196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0606 1.1560 3.4722 3.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1018 -90.5572 -94.3751 0.5336 5.9320 -3.0249

JOB |

Energies

Energy Value Units
SCF Done: -601.453773208 Eh
Zero-point correction 0.351601 Eh
Thermal correction to Energy 0.369352 Eh
Thermal correction to Enthalpy 0.370296 Eh
Thermal correction to Gibbs Free Energy 0.302783 Eh
Sum of electronic and zero-point Energies -601.102172 Eh
Sum of electronic and thermal Energies -601.084421 Eh
Sum of electronic and thermal Enthalpies -601.083477 Eh
Sum of electronic and thermal Free Energies -601.150990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0881 2.9230 2.1884 3.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9961 -95.2168 -89.4867 3.6677 4.9037 -2.5900

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